Reading metabolite conc bounds from: /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/experimentalData/metaboliteConcentrations/HumanCofactorConcentrations.txt adp[c] 1e-07 0.0019 adp[m] 0.0026 0.0094 amp[c] 1e-07 0.0012 atp[c] 0.00129 0.0049 atp[m] 0.0028 0.0204 coa[c] 2.92e-05 0.0001168 coa[m] 0.0022 0.0039 na1[c] 1e-07 0.025 na1[e] 0.1326 0.1554 nad[c] 0.00010546 0.0007572 nad[m] 0.0005 0.0075 nadh[c] 9.2574e-07 0.00038294 nadh[m] 1e-07 0.0011 nadp[c] 1e-07 5.8284e-06 nadp[m] 1e-07 0.0015 nadph[c] 1e-07 0.00037523 nadph[m] 1e-07 0.0042 nh4[c] 0.0007 0.0009 pi[c] 0.001 0.0063 ppi[c] 0.0021 0.0076 udp[g] 1.4e-06 0.00014

There are mass imbalanced reactions, see ~/work/sbgCloud/programReconstruction/projects/recon2models/results/thermo/new2_Recon3.0model/Recon3.0model_20210401T142517_mass_imbalanced_reactions.txt There are mass balanced, but charge imbalanced reactions, see ~/work/sbgCloud/programReconstruction/projects/recon2models/results/thermo/new2_Recon3.0model/Recon3.0model_20210401T142517_charge_imbalanced_reactions.txt

Creating MetStructures.sdf from molfiles. Percentage of metabolites without mol files: 9.1% Converting SDF to InChI strings. Estimating metabolite pKa values. 1 10fthf 2 10fthf5glu 3 10fthf6glu 4 10fthf7glu 5 11docrtsl 6 11docrtstrn 7 12HPET 8 12harachd 9 12htacr 10 12ppd_R 11 12ppd_S 12 1331tacr 13 13_cis_oretn 14 13_cis_retn 15 13_cis_retnglc 16 13dampp 17 13dmt 18 13dpg 19 14hmdz 20 1513tacr 21 1531tacr 22 15HPET 23 15dmt 24 15kprostgf2 25 17ahprgnlone 26 17ahprgstrn 27 18harachd 28 1a2425thvitd2 29 1a25dhvitd2 30 1a25dhvitd3 31 1hibup_S 32 1hibupglu_S 33 1hmdgluc 34 1mncam 35 1ohmdz 36 1p3h5c 37 1pipdn2c 38 1pyr5c 39 20ahchsterol 40 21hprgnlone 41 23cump 42 23dh1i56dio 43 23doguln 44 23dpg 45 2425dhvitd2 46 2425dhvitd3 47 24nph 48 25aics 49 25hvitd2 50 25hvitd3 51 2amac 52 2aobut 53 2c23dh56dhoxin 54 2ddecdicoa 55 2decdicoa 56 2docohexecoa 57 2docopencoa 58 2dodtricoa 59 2dp6mep 60 2dp6mobq 61 2dp6mobq_me 62 2dpmhobq 63 2dr1p 64 2dr5p 65 2h3mv 66 2hatvacid 67 2hatvacidgluc 68 2hatvlac 69 2hatvlacgluc 70 2hb 71 2hexdtetcoa 72 2hexdtricoa 73 2hibup_R 74 2hibup_S 75 2hibupglu_S 76 2hiv 77 2hydog 78 2hyoxplac 79 2kmb 80 2m3hbu 81 2m3hvac 82 2m3ovac 83 2m3ovcoa 84 2maacoa 85 2mb2coa 86 2mbcoa 87 2mcit 88 2mop 89 2mp2coa 90 2mpdhl 91 2obut 92 2octdectecoa 93 2octpencoa 94 2oxoadp 95 2pg 96 31dmt 97 34dhmald 98 34dhoxmand 99 34dhoxpeg 100 34dhpac 101 34dhpe 102 34dhpha 103 34dhphe 104 34hpl 105 34hpp 106 35cgmp 107 35diotyr 108 35dsmv 109 3aib 110 3aib_D 111 3bcrn 112 3ddcrn 113 3ddecdicoa 114 3deccrn 115 3decdicoa 116 3dhchol 117 3dhguln 118 3docopencoa 119 3dodtricoa 120 3dpdhb 121 3dpdhb_me 122 3dphb 123 3dsphgn 124 3h3mglt 125 3hadicoa 126 3hadpac 127 3hanthrn 128 3hbcoa 129 3hbcoa_R 130 3hdcoa 131 3hddcoa 132 3hdeccoa 133 3hdececrn 134 3hexdcoa 135 3hexdcrn 136 3hexdtetcoa 137 3hexdtricoa 138 3hglutcoa 139 3hibup_R 140 3hibup_S 141 3hibutcoa 142 3hivac 143 3hlvst 144 3hmbcoa 145 3hmp 146 3hodcoa 147 3hpcoa 148 3hpp 149 3hpppn 150 3hsmv 151 3hsmvacid 152 3htdcoa 153 3htmelys 154 3ityr_L 155 3ivcoa 156 3ivcrn 157 3m4hpga 158 3mb2coa 159 3mgcoa 160 3mglutac 161 3mglutr 162 3mhis 163 3mlda 164 3mldz 165 3mob 166 3mop 167 3mox4hoxm 168 3mox4hpac 169 3moxtyr 170 3mtp 171 3ocddcoa 172 3octdec2crn 173 3octdeccrn 174 3octdece1coa 175 3octdece1crn 176 3octdectecoa 177 3octpencoa 178 3odcoa 179 3oddcoa 180 3ohdcoa 181 3ohglutac 182 3ohodcoa 183 3ohsebac 184 3ohsebcoa 185 3ohsubac 186 3ohsubcoa 187 3ohxccoa 188 3otdcoa 189 3pg 190 3php 191 3sala 192 3snpyr 193 3spyr 194 3tdcrn 195 3tetd7ecoa 196 3thexddcoa 197 3ttetddcoa 198 3uib 199 3ump 200 42A3HP24DB 201 44mctr 202 44mzym 203 4aabutn 204 4abut 205 4abutn 206 4aphdob 207 4bhglz 208 4fumacac 209 4glu56dihdind 210 4h2oglt 211 4hatvacid 212 4hatvlac 213 4hbz 214 4hbzcoa 215 4hdebrisoquine 216 4hexdtetcoa 217 4hexdtricoa 218 4hglusa 219 4hmdgluc 220 4hoxpacd 221 4hphac 222 4hpro_LT 223 4izp 224 4mlacac 225 4mop 226 4mptnl 227 4mtob 228 4mtolbutamide 229 4mzym_int1 230 4mzym_int2 231 4nph 232 4nphsf 233 4ohbut 234 4ohmdz 235 4ppan 236 4ppcys 237 4pyrdx 238 4tmeabut 239 4tmeabutn 240 56dihindlcrbxlt 241 56dthm 242 56dura 243 5HPET 244 5a2opntn 245 5adtststerone 246 5adtststeroneglc 247 5adtststerones 248 5aizc 249 5aop 250 5cysdopa 251 5cysgly34dhphe 252 5dhf 253 5dpmev 254 5eipenc 255 5eipencoa 256 5forthf 257 5fthf 258 5g2oxpt 259 5homeprazole 260 5hoxindact 261 5hoxindoa 262 5htrp 263 5mdr1p 264 5mdru1p 265 5mta 266 5mthf 267 5ohhexa 268 5oxpro 269 5pmev 270 5tedtricoa 271 5thf 272 6a2ohxnt 273 6bhglz 274 6bhglzglc 275 6csmv 276 6csmvacid 277 6dhf 278 6hddopaqn 279 6hlvst 280 6hlvstacid 281 6hmsmv 282 6hmsmvacid 283 6hoxmelatn 284 6hsmv 285 6hsmvacid 286 6htststerone 287 6melvacid 288 6melvst 289 6msmv 290 6pgc 291 6pgl 292 6pthp 293 6thf 294 7bhglz 295 7bhglzglc 296 7dhchsterol 297 7dhf 298 7klitchol 299 7ohocata 300 7thf 301 C01041 302 C01601 303 C01747 304 C02356 305 C02470 306 C02528 307 C02712 308 C03681 309 C04717 310 C04805 311 C04849 312 C05109 313 C05279 314 C05280 315 C05298 316 C05299 317 C05300 318 C05301 319 C05302 320 C05767 321 C05769 322 C05770 323 C05957 324 C06314 325 C06315 326 C07297 327 C08261 328 C09642 329 C10164 330 C11695 331 C11821 332 C13856 333 C14768 334 C14769 335 C14770 336 C14771 337 C14825 338 C14826 339 CE0074 340 CE0233 341 CE0347 342 CE0693 343 CE0713 344 CE0737 345 CE0785 346 CE0849 347 CE0955 348 CE1243 349 CE1261 350 CE1273 351 CE1297 352 CE1310 353 CE1352 354 CE1401 355 CE1447 356 CE1556 357 CE1562 358 CE1589 359 CE1617 360 CE1918 361 CE1925 362 CE1926 363 CE1935 364 CE1936 365 CE1939 366 CE1940 367 CE1943 368 CE1944 369 CE1950 370 CE2006 371 CE2026 372 CE2028 373 CE2038 374 CE2047 375 CE2049 376 CE2053 377 CE2056 378 CE2084 379 CE2088 380 CE2089 381 CE2172 382 CE2176 383 CE2209 384 CE2211 385 CE2242 386 CE2243 387 CE2245 388 CE2246 389 CE2247 390 CE2248 391 CE2249 392 CE2250 393 CE2251 394 CE2253 395 CE2313 396 CE2314 397 CE2417 398 CE2418 399 CE2420 400 CE2421 401 CE2422 402 CE2424 403 CE2432 404 CE2433 405 CE2434 406 CE2437 407 CE2438 408 CE2439 409 CE2440 410 CE2441 411 CE2442 412 CE2445 413 CE2510 414 CE2537 415 CE2567 416 CE2576 417 CE2577 418 CE2705 419 CE2838 420 CE2839 421 CE2866 422 CE2870 423 CE2872 424 CE2873 425 CE2874 426 CE2875 427 CE2915 428 CE2916 429 CE2917 430 CE2934 431 CE3554 432 CE4633 433 CE4722 434 CE4723 435 CE4724 436 CE4790 437 CE4791 438 CE4792 439 CE4793 440 CE4794 441 CE4795 442 CE4796 443 CE4797 444 CE4798 445 CE4799 446 CE4800 447 CE4801 448 CE4802 449 CE4803 450 CE4804 451 CE4806 452 CE4807 453 CE4808 454 CE4810 455 CE4811 456 CE4812 457 CE4817 458 CE4819 459 CE4820 460 CE4821 461 CE4831 462 CE4832 463 CE4833 464 CE4834 465 CE4835 466 CE4838 467 CE4840 468 CE4841 469 CE4842 470 CE4843 471 CE4844 472 CE4845 473 CE4846 474 CE4847 475 CE4848 476 CE4849 477 CE4850 478 CE4851 479 CE4852 480 CE4853 481 CE4854 482 CE4855 483 CE4872 484 CE4874 485 CE4876 486 CE4877 487 CE4881 488 CE4888 489 CE4890 490 CE4968 491 CE4969 492 CE4970 493 CE4987 494 CE4988 495 CE4989 496 CE4990 497 CE5021 498 CE5022 499 CE5025 500 CE5026 501 CE5072 502 CE5114 503 CE5116 504 CE5117 505 CE5118 506 CE5119 507 CE5120 508 CE5125 509 CE5126 510 CE5144 511 CE5148 512 CE5150 513 CE5151 514 CE5152 515 CE5153 516 CE5154 517 CE5155 518 CE5156 519 CE5157 520 CE5158 521 CE5160 522 CE5161 523 CE5162 524 CE5166 525 CE5178 526 CE5236 527 CE5276 528 CE5304 529 CE5626 530 CE5629 531 CE5643 532 CE5665 533 CE5786 534 CE5787 535 CE5788 536 CE5789 537 CE5791 538 CE5797 539 CE5798 540 CE5853 541 CE5854 542 CE5867 543 CE5868 544 CE5869 545 CE5934 546 CE5944 547 CE5945 548 CE5946 549 CE5947 550 CE5986 551 CE6031 552 CE6205 553 CE6230 554 CE6232 555 CE6234 556 CE6246 557 CE6247 558 CE6252 559 CE6504 560 CE6506 561 CE6508 562 CE7047 563 CE7079 564 CE7081 565 CE7082 566 CE7083 567 CE7085 568 CE7088 569 CE7090 570 CE7091 571 CE7096 572 CE7097 573 CE7172 574 HC00250 575 HC00319 576 HC00342 577 HC00361 578 HC00460 579 HC00576 580 HC00591 581 HC00664 582 HC00682 583 HC00718 584 HC00822 585 HC00900 586 HC00955 587 HC01104 588 HC01118 589 HC01180 590 HC01223 591 HC01254 592 HC01361 593 HC01376 594 HC01377 595 HC01397 596 HC01405 597 HC01406 598 HC01407 599 HC01408 600 HC01412 601 HC01415 602 HC01434 603 HC01440 604 HC01441 605 HC01444 606 HC01446 607 HC01459 608 HC01496 609 HC01501 610 HC01522 611 HC01577 612 HC01609 613 HC01668 614 HC01672 615 HC01700 616 HC01842 617 HC02020 618 HC02021 619 HC02022 620 HC02023 621 HC02024 622 HC02025 623 HC02027 624 HC02110 625 HC02121 626 HC02180 627 HC02187 628 HC02191 629 HC02192 630 HC02193 631 HC02194 632 HC02195 633 HC02196 634 HC02197 635 HC02198 636 HC02200 637 HC02201 638 HC02202 639 HC02203 640 HC02204 641 HC02205 642 HC02206 643 HC02207 644 HC02208 645 HC02210 646 HC02213 647 HC02214 648 HC02216 649 HC02217 650 HC02220 651 HC02228 652 HC10856 653 HC10857 654 HC10858 655 HC10859 656 L2aadp 657 L2aadp6sa 658 L_dpchrm 659 Lcyst 660 Lcystin 661 Lfmkynr 662 Lhcystin 663 Lkynr 664 Lpipecol 665 M00003 666 M00004 667 M00006 668 M00008 669 M00010 670 M00011 671 M00012 672 M00017 673 M00018 674 M00019 675 M00020 676 M00021 677 M00022 678 M00023 679 M00044 680 M00046 681 M00048 682 M00049 683 M00054 684 M00056 685 M00061 686 M00063 687 M00067 688 M00069 689 M00071 690 M00100 691 M00101 692 M00115 693 M00116 694 M00117 695 M00122 696 M00123 697 M00127 698 M00129 699 M00170 700 M00172 701 M00245 702 M00260 703 M00261 704 M00263 705 M00265 706 M00285 707 M00315 708 M00341 709 M00342 710 M00343 711 M00406 712 M00429 713 M00579 714 M00603 715 M00605 716 M00606 717 M00615 718 M00625 719 M00658 720 M00673 721 M00699 722 M00702 723 M00707 724 M00712 725 M00715 726 M00742 727 M00743 728 M00746 729 M00753 730 M00770 731 M00778 732 M00780 733 M00782 734 M00783 735 M00790 736 M00792 737 M00795 738 M00797 739 M00804 740 M00806 741 M00839 742 M00841 743 M00843 744 M00849 745 M00852 746 M00860 747 M00862 748 M00873 749 M00875 750 M00877 751 M00879 752 M00885 753 M00887 754 M00889 755 M00897 756 M00899 757 M00907 758 M00909 759 M00911 760 M00937 761 M00938 762 M00939 763 M00940 764 M00942 765 M00960 766 M00964 767 M00976 768 M00977 769 M00978 770 M00979 771 M01067 772 M01068 773 M01075 774 M01076 775 M01077 776 M01079 777 M01080 778 M01081 779 M01082 780 M01083 781 M01084 782 M01141 783 M01165 784 M01191 785 M01197 786 M01207 787 M01235 788 M01236 789 M01237 790 M01238 791 M01389 792 M01454 793 M01456 794 M01458 795 M01461 796 M01462 797 M01465 798 M01466 799 M01468 800 M01475 801 M01476 802 M01487 803 M01490 804 M01491 805 M01492 806 M01495 807 M01498 808 M01501 809 M01502 810 M01506 811 M01573 812 M01582 813 M01724 814 M01726 815 M01727 816 M01729 817 M01770 818 M01775 819 M01776 820 M01777 821 M01966 822 M01989 823 M02035 824 M02051 825 M02052 826 M02053 827 M02102 828 M02103 829 M02107 830 M02108 831 M02112 832 M02155 833 M02186 834 M02447 835 M02451 836 M02457 837 M02467 838 M02490 839 M02491 840 M02611 841 M02612 842 M02613 843 M02616 844 M02637 845 M02638 846 M02694 847 M02745 848 M02760 849 M02761 850 M02837 851 M02973 852 M02976 853 M02977 854 M03005 855 M03006 856 M03008 857 M03011 858 M03014 859 M03016 860 M03018 861 M03019 862 M03022 863 M03024 864 M03045 865 M03047 866 M03050 867 M03051 868 M03116 869 M03117 870 M03131 871 M03134 872 M03153 873 M03167 874 M03168 875 N1aspmd 876 Nacasp 877 Nacsertn 878 Sfglutth 879 Ssq23epx 880 T4hcinnm 881 aacoa 882 aact 883 abt 884 abt_D 885 ac 886 acac 887 acald 888 accoa 889 acetol 890 acetone 891 acgal 892 acgal1p 893 acgam 894 acgam1p 895 acgam6p 896 acgbgbside_hs 897 acglc13galacglcgal14acglcgalgluside_hs 898 acglu 899 acgly 900 ach 901 achom_L 902 acile_L 903 acleu_L 904 aclys 905 acmana 906 acmanap 907 acmp 908 acmpglu 909 acmpglut 910 acnacngal14acglcgalgluside_hs 911 acnam 912 acnamp 913 acorn 914 acrn 915 acthr_L 916 actyr 917 ade 918 adn 919 adp 920 adpac 921 adpcoa 922 adpman 923 adpoh 924 adprbp 925 adprib 926 adrn 927 adrncoa 928 adrncrn 929 adrnl 930 aflatoxin 931 agm 932 ahandrostan 933 ahandrostanglc 934 ahcys 935 ahdt 936 aicar 937 air 938 akg 939 ala_B 940 ala_D 941 ala_L 942 alaala 943 alaargcys 944 alaarggly 945 alaasnleu 946 alaglylys 947 alahisala 948 alalysthr 949 aldstrn 950 allop 951 alltn 952 alpa_hs 953 alpam 954 am19cs 955 am1a4ncs 956 am1accs 957 am1acs 958 am1alcs 959 am1c4n9cs 960 am1c9cs 961 am1ccs 962 am1cglc 963 am1csa 964 am4n9cs 965 am4ncs 966 am6sa 967 am9csa 968 amet 969 ametam 970 amp 971 amuco 972 and19one 973 andrstandn 974 andrstndn 975 andrstrn 976 andrstrnglc 977 anth 978 antipyrene 979 apnnox 980 appnn 981 aprgstrn 982 aprut 983 aps 984 arab_L 985 arach 986 arachcoa 987 arachcrn 988 arachd 989 arachdcoa 990 arachdcrn 991 aracheth 992 arg_D 993 arg_L 994 argalaala 995 argalaphe 996 argalathr 997 argarg 998 argarglys 999 argargmet 1000 argcysgly 1001 argcysser 1002 arggluglu 1003 argglupro 1004 argglygly 1005 arghisthr 1006 argleuphe 1007 arglysasp 1008 argphearg 1009 argpromet 1010 argprothr 1011 argserser 1012 argsuc 1013 argtyrval 1014 argvalcys 1015 argvaltrp 1016 ascb_L 1017 asn_L 1018 asnasnarg 1019 asncyscys 1020 asnmetpro 1021 asnpheasp 1022 asnphecys 1023 asntyrgly 1024 asntyrphe 1025 asntyrthr 1026 asp_D 1027 asp_L 1028 aspalaarg 1029 aspasnglu 1030 aspglu 1031 aspglupro 1032 aspglutrp 1033 asphiscys 1034 asphispro 1035 asplysglu 1036 asplyshis 1037 aspmetasp 1038 aspprolys 1039 aspvalasn 1040 atp 1041 atvacid 1042 atvacylgluc 1043 atvethgluc 1044 atvlac 1045 atvlacgluc 1046 avite1 1047 avite2 1048 b2coa 1049 bamppald 1050 betald 1051 bgly 1052 bhb 1053 bildglcur 1054 bilglcur 1055 bilirub 1056 biliverd 1057 biocyt 1058 btamp 1059 btcoa 1060 btn 1061 but 1062 bvite 1063 bz 1064 bzcoa 1065 c101crn 1066 c10crn 1067 c10dc 1068 c12dc 1069 c12dccoa 1070 c14dccoa 1071 c16dc 1072 c226coa 1073 c226crn 1074 c3dc 1075 c4crn 1076 c4dc 1077 c51crn 1078 c5dc 1079 c6crn 1080 c6dc 1081 c81coa 1082 c81crn 1083 c8crn 1084 c8dc 1085 ca2 1086 cala 1087 camp 1088 caproic 1089 caribup_R 1090 caribup_s 1091 caribupglu_S 1092 carn 1093 caro 1094 carveol 1095 cbasp 1096 cbp 1097 cdp 1098 cdpchol 1099 cdpea 1100 cgly 1101 chlstol 1102 chol 1103 cholate 1104 cholcoa 1105 cholcoads 1106 cholcoaone 1107 cholcoar 1108 cholcoas 1109 cholp 1110 chsterol 1111 chsterols 1112 chtn 1113 cit 1114 citmcoa_L 1115 citr_L 1116 cl 1117 clpnd 1118 clpndcoa 1119 clpndcrn 1120 cmp 1121 cmpacna 1122 cmusa 1123 co 1124 co2 1125 coa 1126 coke 1127 coprost 1128 cortsn 1129 coucoa 1130 coumarin 1131 cpppg1 1132 cpppg3 1133 creat 1134 crglz 1135 crn 1136 crtn 1137 crtsl 1138 crtstrn 1139 crvnc 1140 crvs 1141 csa 1142 csasulp 1143 csn 1144 ctdecdcoa 1145 ctp 1146 cyan 1147 cynt 1148 cys_L 1149 cysacmp 1150 cysam 1151 cysasnmet 1152 cysaspphe 1153 cyscys 1154 cysglnmet 1155 cysgluhis 1156 cysglutrp 1157 cysleuthr 1158 cyssermet 1159 cyst_L 1160 cystyrasn 1161 cytd 1162 dad_2 1163 dadp 1164 dag_hs 1165 damp 1166 datp 1167 dc2coa 1168 dca 1169 dcacoa 1170 dcamp 1171 dcdp 1172 dchac 1173 dcholcoa 1174 dcmp 1175 dcsptn1 1176 dcsptn1coa 1177 dcsptn1crn 1178 dctp 1179 dcyt 1180 dd2coa 1181 dd3coa 1182 dd5ecoa 1183 ddca 1184 ddcacoa 1185 ddeccrn 1186 ddece1crn 1187 ddsmsterol 1188 debrisoquine 1189 dec24dicoa 1190 dec47dicoa 1191 decdicoa 1192 decdicrn 1193 decdp 1194 dece3coa 1195 dece4coa 1196 dectricoa 1197 dedoldp_L 1198 dedolp_L 1199 dgchol 1200 dgcholcoa 1201 dgdp 1202 dgmp 1203 dgsn 1204 dgtp 1205 dha 1206 dhap 1207 dhbpt 1208 dhcholestanate 1209 dhcholestancoa 1210 dhcholoylcoa 1211 dhdascb 1212 dhea 1213 dheas 1214 dhf 1215 dhglz 1216 dhlam 1217 dhmtp 1218 dhor_S 1219 didecaeth 1220 didp 1221 diholineth 1222 dimp 1223 din 1224 ditp 1225 dkmpp 1226 dlnlcg 1227 dlnlcgcoa 1228 dlnlcgcrn 1229 dmantipyrine 1230 dmgly 1231 dmhptcoa 1232 dmhptcrn 1233 dmnoncoa 1234 dmnoncrn 1235 dmpp 1236 dnad 1237 doco13ac 1238 doco13ecoa 1239 docohepcoa 1240 docohexcoa 1241 docohxeth 1242 docosac 1243 docosahexcoa 1244 docoscoa 1245 docosdiac 1246 docteteth 1247 dodecanac 1248 doldp_L 1249 dolglcp_L 1250 dolmanp_U 1251 dolp_L 1252 dolp_U 1253 dopa 1254 dopa3glcur 1255 dopa4glcur 1256 dopa4sf 1257 dopaqn 1258 dopasf 1259 dpcoa 1260 drib 1261 dsT_antigen 1262 dsmsterol 1263 dtdp 1264 dtmp 1265 dttp 1266 dudp 1267 dump 1268 duri 1269 dutp 1270 e4hglu 1271 e4p 1272 eaflatoxin 1273 eandrstrn 1274 ebastine 1275 ebastineoh 1276 egme 1277 ei11ecoa 1278 eic21114tr 1279 eicostet 1280 eicostetcoa 1281 eicostetcrn 1282 eidi1114ac 1283 eipencoa 1284 eitetcoa 1285 elaid 1286 elaidcrn 1287 epoxtac 1288 estradiol 1289 estradiolglc 1290 estriol 1291 estriolglc 1292 estrone 1293 estroneglc 1294 estrones 1295 etha 1296 ethamp 1297 ethmalac 1298 ethmalcoa 1299 etoh 1300 f1p 1301 f26bp 1302 f6p 1303 fad 1304 fadh2 1305 fald 1306 fdp 1307 fe2 1308 fe3 1309 fgam 1310 fmn 1311 fna5moxam 1312 fol 1313 for 1314 forglu 1315 formcoa 1316 fpram 1317 fprica 1318 frdp 1319 fru 1320 fuc132galacglcgal14acglcgalgluside_hs 1321 fuc13galacglcgal14acglcgalgluside_hs 1322 fuc1p_L 1323 fuc_L 1324 fucacngal14acglcgalgluside_hs 1325 fum 1326 fvs 1327 g1p 1328 g3p 1329 g3pc 1330 g6p 1331 gal 1332 gal1p 1333 galacglc13galacglcgal14acglcgalgluside_hs 1334 galam 1335 galgluside_hs 1336 galt 1337 gam 1338 gam6p 1339 gar 1340 gcald 1341 gchola 1342 gdp 1343 gdpddman 1344 gdpfuc 1345 gdpmann 1346 glac 1347 glc3meacp 1348 glc_D 1349 glcn 1350 glcr 1351 glcur 1352 glcur1p 1353 gln_L 1354 glnasngln 1355 glnhishis 1356 glnhislys 1357 glnlyslys 1358 glnlystrp 1359 glnproglu 1360 glntrpglu 1361 glntyrleu 1362 glu5p 1363 glu5sa 1364 glu_L 1365 gluargleu 1366 gluasnleu 1367 glucys 1368 gluglu 1369 gluilelys 1370 gluleu 1371 glumet 1372 glumethis 1373 glutacoa 1374 glutar 1375 glutcoa 1376 glutcon 1377 gluthr 1378 gluthrlys 1379 glutrpala 1380 glx 1381 gly 1382 glyald 1383 glyb 1384 glyc 1385 glyc2p 1386 glyc3p 1387 glyc_R 1388 glyc_S 1389 glyclt 1390 glygly 1391 glyhisasn 1392 glyhislys 1393 glyleu 1394 glylyscys 1395 glylysphe 1396 glyphe 1397 glypro 1398 glysar 1399 glytyrlys 1400 glyvalhis 1401 glz 1402 gmp 1403 grdp 1404 gsn 1405 gthox 1406 gthrd 1407 gtp 1408 gua 1409 gudac 1410 gullac 1411 guln 1412 h2co3 1413 h2o 1414 h2o2 1415 hLkynr 1416 ha_pre1 1417 hco3 1418 hcoumarin 1419 hcys_L 1420 hdca 1421 hdcea 1422 hdcecrn 1423 hdcoa 1424 hdd2coa 1425 hdd2crn 1426 hepcoa 1427 hepdeceth 1428 hestratriol 1429 hexc 1430 hexccoa 1431 hexddcoa 1432 hexde7coa 1433 hexdeceeth 1434 hexdectecoa 1435 hexdiac 1436 hexdicoa 1437 hexdpencoa 1438 hexdtr 1439 hexdtrcoa 1440 hexe3coa 1441 hexgly 1442 hgentis 1443 hhxdcal 1444 his_L 1445 hisargcys 1446 hisargser 1447 hisasp 1448 hiscyscys 1449 hisglnala 1450 hisglu 1451 hisglugln 1452 hisglylys 1453 hishislys 1454 hislysala 1455 hislysglu 1456 hislysile 1457 hislysthr 1458 hislysval 1459 hismet 1460 hismetgln 1461 hisphearg 1462 hisprolys 1463 hista 1464 histrphis 1465 hmbil 1466 hmcarn 1467 hmcr 1468 hmgcoa 1469 hnifedipine 1470 hom_L 1471 homoval 1472 hpdca 1473 hpdcacoa 1474 hpdcacrn 1475 hpdece 1476 hpdececoa 1477 hpyr 1478 hretn 1479 htaxol 1480 hx2coa 1481 hxa 1482 hxan 1483 hxcoa 1484 hxdcal 1485 hyochol 1486 hyptaur 1487 i 1488 ibcoa 1489 ibup_R 1490 ibup_S 1491 ibupcoa_S 1492 ibupgluc 1493 icdchol 1494 icit 1495 id3acald 1496 idour 1497 idp 1498 ile_L 1499 ileargile 1500 ileasnhis 1501 ileasp 1502 ileglnglu 1503 ileglyarg 1504 ileprolys 1505 ileserarg 1506 iletrptyr 1507 im4ac 1508 im4act 1509 imp 1510 ind3ac 1511 ind56qn 1512 inost 1513 ins 1514 iodine 1515 ipdp 1516 isochol 1517 isolvstacid 1518 isomal 1519 itaccoa 1520 itacon 1521 itp 1522 ivcoa 1523 ivcrn 1524 k 1525 kdn 1526 kdnp 1527 ksii_core2 1528 ksii_core2_pre1 1529 ksii_core2_pre10 1530 ksii_core2_pre2 1531 ksii_core2_pre3 1532 ksii_core2_pre4 1533 ksii_core2_pre5 1534 ksii_core2_pre6 1535 ksii_core2_pre7 1536 ksii_core2_pre8 1537 ksii_core2_pre9 1538 ksii_core4 1539 ksii_core4_pre1 1540 ksii_core4_pre10 1541 ksii_core4_pre2 1542 ksii_core4_pre3 1543 ksii_core4_pre4 1544 ksii_core4_pre5 1545 ksii_core4_pre6 1546 ksii_core4_pre7 1547 ksii_core4_pre8 1548 ksii_core4_pre9 1549 kynate 1550 lac_D 1551 lac_L 1552 lald_D 1553 lald_L 1554 lanost 1555 lcts 1556 leu_L 1557 leualaarg 1558 leuasnasp 1559 leuasplys 1560 leugly 1561 leuktrA4 1562 leuktrB4 1563 leuktrB4wcooh 1564 leuktrB4woh 1565 leuktrC4 1566 leuktrD4 1567 leuktrE4 1568 leuktrF4 1569 leuleu 1570 leuleutrp 1571 leupro 1572 leuproarg 1573 leusertrp 1574 leutrp 1575 leutrparg 1576 leutyrtyr 1577 leuval 1578 lgnc 1579 lgt_S 1580 limnen 1581 lineth 1582 lipoate 1583 lneldc 1584 lneldccoa 1585 lneldccrn 1586 lnlc 1587 lnlccoa 1588 lnlccrn 1589 lnlnca 1590 lnlncacoa 1591 lnlncacrn 1592 lnlncg 1593 lnlncgcoa 1594 lnlncgcrn 1595 lpam 1596 lst4exp 1597 lstn 1598 lstn1gluc 1599 lstnm1 1600 lstnm2 1601 lstnm4 1602 lstnm5 1603 lstnm7 1604 lthstrl 1605 lvst 1606 lvstacid 1607 lxser 1608 lys_L 1609 lysargleu 1610 lyscyshis 1611 lysglnphe 1612 lysgluglu 1613 lyslyslys 1614 lyspheile 1615 lystrparg 1616 lystyrile 1617 lysvalphe 1618 lysvaltrp 1619 m2mn 1620 magarachi_hs 1621 maglinl_hs 1622 magole_hs 1623 magpalm_hs 1624 magste_hs 1625 mal_L 1626 malcoa 1627 malt 1628 malthp 1629 malthx 1630 maltpt 1631 malttr 1632 maltttr 1633 man 1634 man1p 1635 man6p 1636 mdz 1637 mdzglc 1638 melanin 1639 melatn 1640 meoh 1641 mepi 1642 meracmp 1643 mercplac 1644 mercplaccys 1645 mercppyr 1646 mescoa 1647 mescon 1648 metargleu 1649 metasntyr 1650 metglntyr 1651 metglyarg 1652 methf 1653 methislys 1654 methsucc 1655 methsuccoa 1656 metmetile 1657 metphearg 1658 mettrpphe 1659 mev_R 1660 mhglz 1661 mhista 1662 mi1345p 1663 mi134p 1664 mi13p 1665 mi145p 1666 mi14p 1667 mi1p_D 1668 mi34p 1669 mi3p_D 1670 mi4p_D 1671 minohp 1672 mlthf 1673 mma 1674 mmcoa_R 1675 mmcoa_S 1676 mn 1677 mqn10 1678 mqn11 1679 mqn7 1680 mqn8 1681 mqn9 1682 msa 1683 mthgxl 1684 mvlac 1685 n4abutn 1686 n8aspmd 1687 na1 1688 nac 1689 nacvanala 1690 nad 1691 nadh 1692 nadp 1693 nadph 1694 napqi 1695 ncam 1696 nfd 1697 nformanth 1698 nh4 1699 nicrns 1700 nicrnt 1701 nifedipine 1702 nmn 1703 no 1704 no2 1705 noncoa 1706 normete_L 1707 npthl 1708 nrpphr 1709 nrpphrsf 1710 nrvnc 1711 nrvnccoa 1712 nwharg 1713 o2 1714 oaa 1715 oagd3_hs 1716 occoa 1717 ocdca 1718 ocdcea 1719 ocde9ecoa 1720 ocdececrn 1721 octa 1722 octd11ecoa 1723 octdececoa 1724 octdececrn 1725 octe5coa 1726 od2coa 1727 odecoa 1728 odecrn 1729 oh1 1730 oleth 1731 omeprazole 1732 omhdecacid 1733 omhdocosac 1734 onpthl 1735 oretn 1736 orn 1737 orn_D 1738 orot 1739 orot5p 1740 oxa 1741 oxy1rb 1742 oxy7rb 1743 oxyp 1744 pac 1745 pacald 1746 pailar_hs 1747 pailpalm_hs 1748 pailste_hs 1749 pan4p 1750 pap 1751 paps 1752 pchol2linl_hs 1753 pchol2ole_hs 1754 pchol2palm_hs 1755 pchol2ste_hs 1756 pcholar_hs 1757 pcholdoc_hs 1758 pcholeic_hs 1759 pcholet_hs 1760 pchollinl_hs 1761 pcholn15_hs 1762 pcholn1836_hs 1763 pcholn183_hs 1764 pcholn19_hs 1765 pcholn201_hs 1766 pcholn203_hs 1767 pcholn205_hs 1768 pcholn224_hs 1769 pcholn2254_hs 1770 pcholn225_hs 1771 pcholn226_hs 1772 pcholn261_hs 1773 pcholn281_hs 1774 pcholn28_hs 1775 pcholpalm_hs 1776 pcholpalme_hs 1777 pcollg5hlys 1778 pcreat 1779 pcresol 1780 pcrn 1781 pcs 1782 pd3 1783 pdx5p 1784 pe12_hs 1785 pe13_hs 1786 pe14_hs 1787 pe15_hs 1788 pe161_hs 1789 pe17_hs 1790 pe203_hs 1791 pe224_hs 1792 pe2linl_hs 1793 peamn 1794 pear_hs 1795 pedh203_hs 1796 pelinl_hs 1797 pendecaeth 1798 pentcoa 1799 peole_hs 1800 pep 1801 pepalm_hs 1802 perillyl 1803 peste_hs 1804 phaccoa 1805 phacgly 1806 phe_L 1807 pheacgln 1808 pheacgly 1809 pheasnmet 1810 pheasp 1811 pheglnphe 1812 pheleu 1813 pheleuasp 1814 pheleuhis 1815 phelysala 1816 phelyspro 1817 phephe 1818 phepheasn 1819 phephethr 1820 pheproarg 1821 phesertrp 1822 phethrlys 1823 phetrpleu 1824 phetyr 1825 phetyrgln 1826 phetyrlys 1827 phlac 1828 phom 1829 phpyr 1830 phsph1p 1831 phsphings 1832 phyQ 1833 phyt 1834 phyt2ohcoa 1835 phytcoa 1836 pi 1837 pmeth 1838 pmtcoa 1839 pmtcrn 1840 pnto_R 1841 ppa 1842 ppbng 1843 ppcoa 1844 ppi 1845 ppiogly 1846 ppmi12346p 1847 ppp9 1848 pppg9 1849 pppi 1850 pram 1851 prgnlone 1852 prgnlones 1853 prgstrn 1854 prist 1855 pristanal 1856 pristcoa 1857 pro_D 1858 pro_L 1859 proargasp 1860 proargcys 1861 proasncys 1862 procys 1863 proglnpro 1864 proglulys 1865 progly 1866 prohis 1867 prohistyr 1868 proleuarg 1869 prolyspro 1870 prophe 1871 proproarg 1872 propropro 1873 prostgd2 1874 prostge1 1875 prostge2 1876 prostgf2 1877 prostgh2 1878 prostgi2 1879 protrplys 1880 protrpthr 1881 provalgln 1882 prpp 1883 pser_L 1884 ptdca 1885 ptdcacoa 1886 ptdcacrn 1887 ptrc 1888 ptth 1889 ptvst 1890 pvs 1891 pyam5p 1892 pydam 1893 pydx 1894 pydx5p 1895 pydxn 1896 pyr 1897 q10 1898 q10h2 1899 quln 1900 r1p 1901 r5p 1902 rbl_D 1903 rbt 1904 retinal 1905 retinal_11_cis 1906 retinal_cis_13 1907 retinal_cis_9 1908 retinol 1909 retinol_9_cis 1910 retinol_cis_11 1911 retinol_cis_13 1912 retn 1913 retnglc 1914 rib_D 1915 ribflv 1916 rnam 1917 ru5p_D 1918 s2l2fn2m2masn 1919 s3meacmp 1920 s7p 1921 saccrp_L 1922 sarcs 1923 sbcoa 1924 sbt_D 1925 sebacid 1926 sebcoa 1927 selmeth 1928 ser_D 1929 ser_L 1930 serargala 1931 serargtrp 1932 sercysarg 1933 serglyglu 1934 serlyshis 1935 serphelys 1936 sertrphis 1937 simvgluc 1938 sl_L 1939 slfcys 1940 smv 1941 smvacid 1942 so3 1943 so4 1944 spc_hs 1945 sph1p 1946 sphgn 1947 sphings 1948 sphmyln180241_hs 1949 sphmyln18114_hs 1950 sphmyln18115_hs 1951 sphmyln181161_hs 1952 sphmyln18116_hs 1953 sphmyln18117_hs 1954 sphmyln181181_hs 1955 sphmyln18118_hs 1956 sphmyln181201_hs 1957 sphmyln18120_hs 1958 sphmyln18121_hs 1959 sphmyln181221_hs 1960 sphmyln18122_hs 1961 sphmyln18123_hs 1962 sphmyln1824_hs 1963 sphmyln1825_hs 1964 sphmyln_hs 1965 sphs1p 1966 spmd 1967 sprm 1968 sql 1969 srtn 1970 stcoa 1971 stcrn 1972 steeth 1973 strch1 1974 strch2 1975 strdnc 1976 strdnccoa 1977 strdnccrn 1978 subeac 1979 subgly 1980 sucacetat 1981 sucaceto 1982 succ 1983 succoa 1984 sucr 1985 sucsal 1986 sulpacmp 1987 tacr 1988 tag1p_D 1989 tagat_D 1990 taur 1991 tauribup_S 1992 taxol 1993 tchola 1994 tcynt 1995 td2glutrcoa 1996 tdchola 1997 tdcoa 1998 tddedi2coa 1999 tddedicoa 2000 tdec4ecoa 2001 tdechola 2002 tetd7ecoa 2003 tetde5coa 2004 tetdec2crn 2005 tetdeca511ac 2006 tetdecaeth 2007 tetdecdicoa 2008 tetdece1coa 2009 tetdece1crn 2010 tethex3 2011 tethex3coa 2012 tetpent3 2013 tetpent3coa 2014 tetpent3crn 2015 tetpent6 2016 tetpent6coa 2017 tetpent6crn 2018 tettet6 2019 tettet6coa 2020 tettet6crn 2021 thbpt 2022 thbpt4acam 2023 thcholoylcoa 2024 thcholst 2025 thcholstoic 2026 thexdd 2027 thexddcoa 2028 thf 2029 thm 2030 thmmp 2031 thmpp 2032 thmtp 2033 thp2c 2034 thr_L 2035 thrargtyr 2036 thrasntyr 2037 thrglnglu 2038 thrglntyr 2039 thrhishis 2040 thrilearg 2041 thrmetarg 2042 thrnt 2043 thrphearg 2044 thrserarg 2045 thrthrarg 2046 thrtyrmet 2047 thsacmp 2048 thym 2049 thymd 2050 thyochol 2051 thyox_L 2052 tiggly 2053 tmacmp 2054 tmd 2055 tmdm1 2056 tmdm3 2057 tmdm5 2058 tmlys 2059 tmndnc 2060 tmndnccoa 2061 tmndnccrn 2062 tmtrdcoa 2063 tmuncoa 2064 tolbutamide 2065 tre 2066 tridcoa 2067 trideceth 2068 triodthy 2069 triodthysuf 2070 trp_L 2071 trpalapro 2072 trpargala 2073 trpaspasp 2074 trpglngln 2075 trpglugly 2076 trpgluleu 2077 trpglupro 2078 trpglutyr 2079 trpglyasp 2080 trpglyleu 2081 trpglyphe 2082 trpglyval 2083 trphismet 2084 trpilelys 2085 trpiletrp 2086 trpleuval 2087 trplys 2088 trpmetarg 2089 trpmetval 2090 trpphe 2091 trpprogly 2092 trpproleu 2093 trpproval 2094 trpsertyr 2095 trpthrglu 2096 trpthrile 2097 trpthrtyr 2098 trptyrgln 2099 trptyrtyr 2100 trpvalasp 2101 trypta 2102 ts3 2103 tsacmgluc 2104 tsacmsul 2105 tststerone 2106 tststeroneglc 2107 tststerones 2108 tsul 2109 ttc_ggdp 2110 ttccoa 2111 ttdca 2112 ttdcea 2113 ttdcrn 2114 ttetddcoa 2115 txa2 2116 txb2 2117 tym 2118 tymsf 2119 tyr_L 2120 tyrala 2121 tyralaphe 2122 tyrargglu 2123 tyrargser 2124 tyrasparg 2125 tyrcysgly 2126 tyrcysthr 2127 tyrglu 2128 tyrleuarg 2129 tyrphetyr 2130 tyrthr 2131 tyrtrpphe 2132 tyrtyr 2133 tyrvalmet 2134 uacgam 2135 uchol 2136 udp 2137 udpacgal 2138 udpg 2139 udpgal 2140 udpglcur 2141 udprib 2142 udpxyl 2143 ump 2144 undcoa 2145 uppg3 2146 ura 2147 urate 2148 urcan 2149 urea 2150 uri 2151 urscholcoa 2152 utp 2153 vacc 2154 vacccoa 2155 vacccrn 2156 val_L 2157 valarggly 2158 valhisasn 2159 valleuphe 2160 vallystyr 2161 valphearg 2162 valprotrp 2163 valserarg 2164 valtrpphe 2165 valtrpval 2166 valval 2167 vanillac 2168 vanilpyr 2169 vitd3 2170 wharachd 2171 whddca 2172 whhdca 2173 whtststerone 2174 whttdca 2175 xan 2176 xmp 2177 xol24oh 2178 xol25oh 2179 xol27oh 2180 xol7a 2181 xol7ah 2182 xol7ah2 2183 xol7ah2al 2184 xol7ah3 2185 xol7aone 2186 xoldiolone 2187 xoldioloneh 2188 xolest181_hs 2189 xolest182_hs 2190 xolest183_hs 2191 xolest204_hs 2192 xolest205_hs 2193 xolest226_hs 2194 xoltetrol 2195 xoltri24 2196 xoltri25 2197 xoltri27 2198 xoltriol 2199 xtsn 2200 xu1p_D 2201 xu5p_D 2202 xyl_D 2203 xylt 2204 xylu_D 2205 xylu_L 2206 yvite 2207 zn2 2208 zym_int2 2209 zymst 2210 zymstnl ChemAxon's pKa calculator plugin returned an error for metabolites: CE6252 pchol2ste_hs Assuming that metabolite species in model.metFormulas are representative for metabolites where pKa could not be estimated.

Successfully added 3914 values from TECRDB Successfully added 223 formation energies Successfully added 13 redox potentials Loading the InChIs for the training data from: /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/componentContribution/cache/kegg_inchies.mat Successfully created balanced training-data structure: 672 compounds and 4138 reactions Loading the pKa values for the training data from: cache/kegg_pkas.mat Warning: Estimation inaccuracy may result from missing stereo in InChI for: 1. 2hydog 2. fum 3. mescon 4. retinal 5. retinal_11_cis 6. retinal_cis_13 7. retinal_cis_9 Mapping model metabolites to nist compounds Creating group incidence matrix python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1/fC9H12N3O8P/h10,16H/q-2/b10-5+": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1/fC9H12N3O8P/h10,16H/q-2/b10-5+ python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1/fC9H12N3O14P3/h10,21H/q-4/b10-5+": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1/fC9H12N3O14P3/h10,21H/q-4/b10-5+ python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1/fC9H12N3O11P2/h10,19H/q-3/b10-5+": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1/fC9H12N3O11P2/h10,19H/q-3/b10-5+ python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/p-2/t5-,6+,8+/m0/s1/fC9H12N3O7P/h10,15H/q-2/b10-7+": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/p-2/t5-,6+,8+/m0/s1/fC9H12N3O7P/h10,15H/q-2/b10-7+ python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/p-1/t9-,11-,12-,13-/m1/s1/fC14H25N4O11P2/h15,22H/q-1/b15-10-": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/p-1/t9-,11-,12-,13-/m1/s1/fC14H25N4O11P2/h15,22H/q-1/b15-10- python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1 python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1/f/h10,16H/b10-5+": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1/f/h10,16H/b10-5+ python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C11H20N4O11P2/c12-2-4-23-27(19,20)26-28(21,22)24-5-6-8(16)9(17)10(25-6)15-3-1-7(13)14-11(15)18/h1,3,6,8-10,16-17H,2,4-5,12H2,(H,19,20)(H,21,22)(H2,13,14,18)/p-1/t6-,8-,9-,10-/m1/s1/fC11H19N4O11P2/h13,19,21H/q-1/b13-7+": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C11H20N4O11P2/c12-2-4-23-27(19,20)26-28(21,22)24-5-6-8(16)9(17)10(25-6)15-3-1-7(13)14-11(15)18/h1,3,6,8-10,16-17H,2,4-5,12H2,(H,19,20)(H,21,22)(H2,13,14,18)/p-1/t6-,8-,9-,10-/m1/s1/fC11H19N4O11P2/h13,19,21H/q-1/b13-7+ python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C9H15N3O10P2/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H2,10,11,14)(H2,15,16,17)/p-3/t5-,6+,8+/m0/s1/fC9H12N3O10P2/h10,18H/q-3/b10-7+": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C9H15N3O10P2/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H2,10,11,14)(H2,15,16,17)/p-3/t5-,6+,8+/m0/s1/fC9H12N3O10P2/h10,18H/q-3/b10-7+ python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p-1/fC12H16N4O4PS/h13,15H/q-1/b13-12-": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p-1/fC12H16N4O4PS/h13,15H/q-1/b13-12- python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C3H9NO/c1-4(2,3)5/h1-3H3": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C3H9NO/c1-4(2,3)5/h1-3H3 python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/Na/q+1": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/Na/q+1 python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C17H19N3O4S/c1-10-15(18-7-11(8-21)16(10)24-3)9-25(22)17-19-13-5-4-12(23-2)6-14(13)20-17/h4-7,21H,8-9H2,1-3H3,(H,19,20)/f/h20H": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C17H19N3O4S/c1-10-15(18-7-11(8-21)16(10)24-3)9-25(22)17-19-13-5-4-12(23-2)6-14(13)20-17/h4-7,21H,8-9H2,1-3H3,(H,19,20)/f/h20H python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C39H51N11O18/c40-20(33(59)60)5-9-24(51)19(13-27(54)55)39(25(52)10-6-21(41)34(61)62,37(67)68-28(56)12-8-23(43)36(65)66)50(26(53)11-7-22(42)35(63)64)32(58)16-1-3-17(4-2-16)45-14-18-15-46-30-29(47-18)31(57)49-38(44)48-30/h1-4,18-23,47H,5-15,40-43H2,(H10,44,45,46,48,49,54,55,57,58,59,60,61,62,63,64,65,66)/p-6/t18?,19?,20?,21?,22?,23?,39-/m0/s1/fC39H45N11O18/h44,46,48,65H/q-6/b32-16?,44-38+,45-17?": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C39H51N11O18/c40-20(33(59)60)5-9-24(51)19(13-27(54)55)39(25(52)10-6-21(41)34(61)62,37(67)68-28(56)12-8-23(43)36(65)66)50(26(53)11-7-22(42)35(63)64)32(58)16-1-3-17(4-2-16)45-14-18-15-46-30-29(47-18)31(57)49-38(44)48-30/h1-4,18-23,47H,5-15,40-43H2,(H10,44,45,46,48,49,54,55,57,58,59,60,61,62,63,64,65,66)/p-6/t18?,19?,20?,21?,22?,23?,39-/m0/s1/fC39H45N11O18/h44,46,48,65H/q-6/b32-16?,44-38+,45-17? python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C44H54N12O21/c45-21(36(66)67)5-10-26(57)43(15-30(61)62,27(58)11-6-22(46)37(68)69)44(28(59)12-7-23(47)38(70)71,41(76)77-31(63)14-9-25(49)40(74)75)56(29(60)13-8-24(48)39(72)73)35(65)18-1-3-19(4-2-18)51-16-20-17-52-33-32(53-20)34(64)55-42(50)54-33/h1-4,17,21-25,51H,5-16,45-49H2,(H,61,62)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H3,50,52,54,55,64)/p-5/t21-,22-,23-,24-,25-,44+/m0/s1/fC44H49N12O21/h50,54,72,74H/q-5/b50-42+": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C44H54N12O21/c45-21(36(66)67)5-10-26(57)43(15-30(61)62,27(58)11-6-22(46)37(68)69)44(28(59)12-7-23(47)38(70)71,41(76)77-31(63)14-9-25(49)40(74)75)56(29(60)13-8-24(48)39(72)73)35(65)18-1-3-19(4-2-18)51-16-20-17-52-33-32(53-20)34(64)55-42(50)54-33/h1-4,17,21-25,51H,5-16,45-49H2,(H,61,62)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H3,50,52,54,55,64)/p-5/t21-,22-,23-,24-,25-,44+/m0/s1/fC44H49N12O21/h50,54,72,74H/q-5/b50-42+ python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C44H54N12O21/c45-21(36(66)67)5-10-26(57)43(15-30(61)62,27(58)11-6-22(46)37(68)69)44(28(59)12-7-23(47)38(70)71,41(76)77-31(63)14-9-25(49)40(74)75)56(29(60)13-8-24(48)39(72)73)35(65)18-1-3-19(4-2-18)51-16-20-17-52-33-32(53-20)34(64)55-42(50)54-33/h1-4,17,21-25,51H,5-16,45-49H2,(H,61,62)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H3,50,52,54,55,64)/p-3/t21-,22-,23-,24-,25-,44+/m0/s1/fC44H51N12O21/h50,54,66,70,72,74H/q-3/b50-42+/t21-,22-,23-,24-,25-,43?,44+": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C44H54N12O21/c45-21(36(66)67)5-10-26(57)43(15-30(61)62,27(58)11-6-22(46)37(68)69)44(28(59)12-7-23(47)38(70)71,41(76)77-31(63)14-9-25(49)40(74)75)56(29(60)13-8-24(48)39(72)73)35(65)18-1-3-19(4-2-18)51-16-20-17-52-33-32(53-20)34(64)55-42(50)54-33/h1-4,17,21-25,51H,5-16,45-49H2,(H,61,62)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H3,50,52,54,55,64)/p-3/t21-,22-,23-,24-,25-,44+/m0/s1/fC44H51N12O21/h50,54,66,70,72,74H/q-3/b50-42+/t21-,22-,23-,24-,25-,43?,44+ python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C49H63N13O24/c50-22(39(71)72)5-11-28(63)34(45(83)84)48(29(64)12-6-23(51)40(73)74,30(65)13-7-24(52)41(75)76)49(31(66)14-8-25(53)42(77)78,46(85)86-33(68)16-10-27(55)44(81)82)62(32(67)15-9-26(54)43(79)80)38(70)19-1-3-20(4-2-19)57-17-21-18-58-36-35(59-21)37(69)61-47(56)60-36/h1-4,22-27,34H,5-18,50-55H2,(H12,56,57,58,60,61,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84)/p-8/t22?,23?,24?,25?,26?,27?,34?,48?,49-/m0/s1/fC49H55N13O24/h56,58,60,83H/q-8/b38-19?,56-47+,57-20?": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C49H63N13O24/c50-22(39(71)72)5-11-28(63)34(45(83)84)48(29(64)12-6-23(51)40(73)74,30(65)13-7-24(52)41(75)76)49(31(66)14-8-25(53)42(77)78,46(85)86-33(68)16-10-27(55)44(81)82)62(32(67)15-9-26(54)43(79)80)38(70)19-1-3-20(4-2-19)57-17-21-18-58-36-35(59-21)37(69)61-47(56)60-36/h1-4,22-27,34H,5-18,50-55H2,(H12,56,57,58,60,61,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84)/p-8/t22?,23?,24?,25?,26?,27?,34?,48?,49-/m0/s1/fC49H55N13O24/h56,58,60,83H/q-8/b38-19?,56-47+,57-20? python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C49H64N13O24/c50-22(39(71)72)5-11-28(63)34(45(83)84)48(29(64)12-6-23(51)40(73)74,30(65)13-7-24(52)41(75)76)49(31(66)14-8-25(53)42(77)78,46(85)86-33(68)16-10-27(55)44(81)82)62(32(67)15-9-26(54)43(79)80)38(70)19-1-3-20(4-2-19)57-17-21-18-58-36-35(59-21)37(69)61-47(56)60-36/h1-4,21-27,59H,5-18,50-55H2,(H12,56,57,58,60,61,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84)/q-1/p-7/t21?,22?,23?,24?,25?,26?,27?,48?,49-/m0/s1/fC49H57N13O24/h56,58,60,81,83H/q-8/b38-19?,56-47+,57-20?": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C49H64N13O24/c50-22(39(71)72)5-11-28(63)34(45(83)84)48(29(64)12-6-23(51)40(73)74,30(65)13-7-24(52)41(75)76)49(31(66)14-8-25(53)42(77)78,46(85)86-33(68)16-10-27(55)44(81)82)62(32(67)15-9-26(54)43(79)80)38(70)19-1-3-20(4-2-19)57-17-21-18-58-36-35(59-21)37(69)61-47(56)60-36/h1-4,21-27,59H,5-18,50-55H2,(H12,56,57,58,60,61,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84)/q-1/p-7/t21?,22?,23?,24?,25?,26?,27?,48?,49-/m0/s1/fC49H57N13O24/h56,58,60,81,83H/q-8/b38-19?,56-47+,57-20? python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3/t8-,17+/m0/s1": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3/t8-,17+/m0/s1 python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C72H119N7O54S/c1-18(89)74-35-25(95)7-72(71(111)112,130-59-33(15-87)123-69(52(108)49(59)105)129-57-31(13-85)120-66(39(45(57)101)78-22(5)93)126-55-29(11-83)119-65(38(43(55)99)77-21(4)92)125-54-28(10-82)117-63(115-17-24(73)62(109)110)36(42(54)98)75-19(2)90)131-61(35)53(26(96)8-80)124-64-37(76-20(3)91)44(100)56(30(12-84)118-64)128-68-51(107)48(104)58(32(14-86)122-68)127-67-40(79-23(6)94)46(102)60(34(16-88)121-67)132-134(113,114)133-70-50(106)47(103)41(97)27(9-81)116-70/h24-61,63-70,80-88,95-108H,7-17,73H2,1-6H3,(H,74,89)(H,75,90)(H,76,91)(H,77,92)(H,78,93)(H,79,94)(H,109,110)(H,111,112)/p-7/t24-,25?,26?,27+,28+,29-,30-,31-,32+,33+,34-,35?,36+,37-,38-,39-,40-,41-,42+,43-,44-,45-,46-,47-,48+,49+,50+,51+,52+,53?,54-,55-,56-,57-,58-,59-,60-,61?,63?,64-,65-,66-,67-,68+,69+,70+,72-/m0/s1/fC72H112N7O54S/h111H/q-7": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C72H119N7O54S/c1-18(89)74-35-25(95)7-72(71(111)112,130-59-33(15-87)123-69(52(108)49(59)105)129-57-31(13-85)120-66(39(45(57)101)78-22(5)93)126-55-29(11-83)119-65(38(43(55)99)77-21(4)92)125-54-28(10-82)117-63(115-17-24(73)62(109)110)36(42(54)98)75-19(2)90)131-61(35)53(26(96)8-80)124-64-37(76-20(3)91)44(100)56(30(12-84)118-64)128-68-51(107)48(104)58(32(14-86)122-68)127-67-40(79-23(6)94)46(102)60(34(16-88)121-67)132-134(113,114)133-70-50(106)47(103)41(97)27(9-81)116-70/h24-61,63-70,80-88,95-108H,7-17,73H2,1-6H3,(H,74,89)(H,75,90)(H,76,91)(H,77,92)(H,78,93)(H,79,94)(H,109,110)(H,111,112)/p-7/t24-,25?,26?,27+,28+,29-,30-,31-,32+,33+,34-,35?,36+,37-,38-,39-,40-,41-,42+,43-,44-,45-,46-,47-,48+,49+,50+,51+,52+,53?,54-,55-,56-,57-,58-,59-,60-,61?,63?,64-,65-,66-,67-,68+,69+,70+,72-/m0/s1/fC72H112N7O54S/h111H/q-7 python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C80H132N8O59S/c1-20(99)82-39-28(106)8-80(79(123)124,144-66-37(17-97)135-77(57(119)55(66)117)143-63-34(14-94)132-74(44(51(63)113)87-25(6)104)139-61-32(12-92)131-73(43(49(61)111)86-24(5)103)138-60-31(11-91)129-70(127-19-27(81)69(121)122)41(48(60)110)84-22(3)101)145-68(39)59(29(107)9-89)137-72-42(85-23(4)102)50(112)62(33(13-93)130-72)142-76-56(118)53(115)64(35(15-95)134-76)141-75-45(88-26(7)105)52(114)67(38(18-98)133-75)146-148(125,126)147-78-58(120)54(116)65(36(16-96)136-78)140-71-40(83-21(2)100)47(109)46(108)30(10-90)128-71/h27-68,70-78,89-98,106-120H,8-19,81H2,1-7H3,(H,82,99)(H,83,100)(H,84,101)(H,85,102)(H,86,103)(H,87,104)(H,88,105)(H,121,122)(H,123,124)/p-8/t27-,28?,29?,30-,31+,32-,33-,34-,35+,36+,37+,38-,39?,40-,41+,42-,43-,44-,45-,46-,47-,48+,49-,50-,51-,52-,53+,54+,55+,56+,57+,58+,59?,60-,61-,62-,63-,64-,65-,66-,67-,68?,70?,71-,72-,73-,74-,75-,76+,77+,78+,80-/m0/s1/fC80H124N8O59S/h123H/q-8": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C80H132N8O59S/c1-20(99)82-39-28(106)8-80(79(123)124,144-66-37(17-97)135-77(57(119)55(66)117)143-63-34(14-94)132-74(44(51(63)113)87-25(6)104)139-61-32(12-92)131-73(43(49(61)111)86-24(5)103)138-60-31(11-91)129-70(127-19-27(81)69(121)122)41(48(60)110)84-22(3)101)145-68(39)59(29(107)9-89)137-72-42(85-23(4)102)50(112)62(33(13-93)130-72)142-76-56(118)53(115)64(35(15-95)134-76)141-75-45(88-26(7)105)52(114)67(38(18-98)133-75)146-148(125,126)147-78-58(120)54(116)65(36(16-96)136-78)140-71-40(83-21(2)100)47(109)46(108)30(10-90)128-71/h27-68,70-78,89-98,106-120H,8-19,81H2,1-7H3,(H,82,99)(H,83,100)(H,84,101)(H,85,102)(H,86,103)(H,87,104)(H,88,105)(H,121,122)(H,123,124)/p-8/t27-,28?,29?,30-,31+,32-,33-,34-,35+,36+,37+,38-,39?,40-,41+,42-,43-,44-,45-,46-,47-,48+,49-,50-,51-,52-,53+,54+,55+,56+,57+,58+,59?,60-,61-,62-,63-,64-,65-,66-,67-,68?,70?,71-,72-,73-,74-,75-,76+,77+,78+,80-/m0/s1/fC80H124N8O59S/h123H/q-8 python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C70H116N6O54S/c1-17(86)72-33-23(91)6-70(69(108)109,127-57-31(14-84)116-63(36(41(57)96)75-20(4)89)123-55-29(12-82)119-66(49(104)45(55)100)125-52-26(9-79)114-61(112-16-22(71)60(106)107)34(39(52)94)73-18(2)87)128-59(33)51(24(92)7-77)121-65-48(103)44(99)54(28(11-81)118-65)122-62-35(74-19(3)88)40(95)53(27(10-80)115-62)126-67-50(105)46(101)56(30(13-83)120-67)124-64-37(76-21(5)90)42(97)58(32(15-85)117-64)129-131(110,111)130-68-47(102)43(98)38(93)25(8-78)113-68/h22-59,61-68,77-85,91-105H,6-16,71H2,1-5H3,(H,72,86)(H,73,87)(H,74,88)(H,75,89)(H,76,90)(H,106,107)(H,108,109)/p-6/t22-,23-,24+,25+,26+,27-,28+,29+,30+,31-,32-,33+,34+,35-,36-,37-,38-,39+,40-,41-,42-,43-,44+,45+,46+,47+,48+,49+,50+,51+,52?,53-,54-,55?,56-,57-,58-,59+,61?,62?,63-,64-,65?,66+,67?,68+,70+/m0/s1/fC70H110N6O54S/h108H/q-6": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C70H116N6O54S/c1-17(86)72-33-23(91)6-70(69(108)109,127-57-31(14-84)116-63(36(41(57)96)75-20(4)89)123-55-29(12-82)119-66(49(104)45(55)100)125-52-26(9-79)114-61(112-16-22(71)60(106)107)34(39(52)94)73-18(2)87)128-59(33)51(24(92)7-77)121-65-48(103)44(99)54(28(11-81)118-65)122-62-35(74-19(3)88)40(95)53(27(10-80)115-62)126-67-50(105)46(101)56(30(13-83)120-67)124-64-37(76-21(5)90)42(97)58(32(15-85)117-64)129-131(110,111)130-68-47(102)43(98)38(93)25(8-78)113-68/h22-59,61-68,77-85,91-105H,6-16,71H2,1-5H3,(H,72,86)(H,73,87)(H,74,88)(H,75,89)(H,76,90)(H,106,107)(H,108,109)/p-6/t22-,23-,24+,25+,26+,27-,28+,29+,30+,31-,32-,33+,34+,35-,36-,37-,38-,39+,40-,41-,42-,43-,44+,45+,46+,47+,48+,49+,50+,51+,52?,53-,54-,55?,56-,57-,58-,59+,61?,62?,63-,64-,65?,66+,67?,68+,70+/m0/s1/fC70H110N6O54S/h108H/q-6 python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C78H129N7O59S/c1-19(96)80-37-26(102)7-78(77(120)121,141-64-35(16-94)128-71(41(47(64)108)84-23(5)100)137-61-32(13-91)131-74(54(115)50(61)111)139-58-29(10-88)126-68(124-18-25(79)67(118)119)39(45(58)106)82-21(3)98)142-66(37)57(27(103)8-86)134-73-53(114)49(110)60(31(12-90)130-73)136-70-40(83-22(4)99)46(107)59(30(11-89)127-70)140-75-55(116)51(112)62(33(14-92)132-75)138-72-42(85-24(6)101)48(109)65(36(17-95)129-72)143-145(122,123)144-76-56(117)52(113)63(34(15-93)133-76)135-69-38(81-20(2)97)44(105)43(104)28(9-87)125-69/h25-66,68-76,86-95,102-117H,7-18,79H2,1-6H3,(H,80,96)(H,81,97)(H,82,98)(H,83,99)(H,84,100)(H,85,101)(H,118,119)(H,120,121)/p-7/t25-,26-,27+,28-,29+,30-,31+,32+,33+,34+,35-,36-,37+,38-,39+,40-,41-,42-,43-,44-,45+,46-,47-,48-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58?,59-,60-,61?,62-,63-,64-,65-,66+,68?,69-,70?,71-,72-,73?,74+,75?,76+,78+/m0/s1/fC78H122N7O59S/h120H/q-7": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C78H129N7O59S/c1-19(96)80-37-26(102)7-78(77(120)121,141-64-35(16-94)128-71(41(47(64)108)84-23(5)100)137-61-32(13-91)131-74(54(115)50(61)111)139-58-29(10-88)126-68(124-18-25(79)67(118)119)39(45(58)106)82-21(3)98)142-66(37)57(27(103)8-86)134-73-53(114)49(110)60(31(12-90)130-73)136-70-40(83-22(4)99)46(107)59(30(11-89)127-70)140-75-55(116)51(112)62(33(14-92)132-75)138-72-42(85-24(6)101)48(109)65(36(17-95)129-72)143-145(122,123)144-76-56(117)52(113)63(34(15-93)133-76)135-69-38(81-20(2)97)44(105)43(104)28(9-87)125-69/h25-66,68-76,86-95,102-117H,7-18,79H2,1-6H3,(H,80,96)(H,81,97)(H,82,98)(H,83,99)(H,84,100)(H,85,101)(H,118,119)(H,120,121)/p-7/t25-,26-,27+,28-,29+,30-,31+,32+,33+,34+,35-,36-,37+,38-,39+,40-,41-,42-,43-,44-,45+,46-,47-,48-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58?,59-,60-,61?,62-,63-,64-,65-,66+,68?,69-,70?,71-,72-,73?,74+,75?,76+,78+/m0/s1/fC78H122N7O59S/h120H/q-7 python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C20H32O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-11,13-14,17,19,23H,2-6,12,15-16,18H2,1H3,(H,21,22)/p-1/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1/fC20H31O4/q-1": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C20H32O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-11,13-14,17,19,23H,2-6,12,15-16,18H2,1H3,(H,21,22)/p-1/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1/fC20H31O4/q-1 python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C20H32O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h4-5,8-11,14,17,19,23H,2-3,6-7,12-13,15-16,18H2,1H3,(H,21,22)/p-1/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1/fC20H31O4/q-1": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C20H32O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h4-5,8-11,14,17,19,23H,2-3,6-7,12-13,15-16,18H2,1H3,(H,21,22)/p-1/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1/fC20H31O4/q-1 python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-23)17-15-18-20(21)22/h6-7,9-10,12-14,16,19,23H,2-5,8,11,15,17-18H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1/fC20H31O4/q-1": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-23)17-15-18-20(21)22/h6-7,9-10,12-14,16,19,23H,2-5,8,11,15,17-18H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1/fC20H31O4/q-1 python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/K/q+1": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/K/q+1 python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/Ca/q+2": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/Ca/q+2 python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/ClH/h1H/p-1/fCl/h1h/q-1": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/ClH/h1H/p-1/fCl/h1h/q-1 python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/HI/h1H/p-1/fI/h1h/q-1": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/HI/h1H/p-1/fI/h1h/q-1 python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C20H31N4O16P/c1-7(26)22-12-8(27)4-20(18(32)33,39-16(12)13(29)9(28)5-25)40-41(35,36)37-6-10-14(30)15(31)17(38-10)24-3-2-11(21)23-19(24)34/h2-3,8-10,12-17,25,27-31H,4-6H2,1H3,(H,22,26)(H,32,33)(H,35,36)(H2,21,23,34)/p-2/t8-,9+,10+,12+,13+,14+,15+,16+,17+,20+/m0/s1/fC20H29N4O16P/h21,34-35H/q-2/b21-11+,22-7?": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C20H31N4O16P/c1-7(26)22-12-8(27)4-20(18(32)33,39-16(12)13(29)9(28)5-25)40-41(35,36)37-6-10-14(30)15(31)17(38-10)24-3-2-11(21)23-19(24)34/h2-3,8-10,12-17,25,27-31H,4-6H2,1H3,(H,22,26)(H,32,33)(H,35,36)(H2,21,23,34)/p-2/t8-,9+,10+,12+,13+,14+,15+,16+,17+,20+/m0/s1/fC20H29N4O16P/h21,34-35H/q-2/b21-11+,22-7? python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)/f/h5,7-8H/b5-3+": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)/f/h5,7-8H/b5-3+ python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/p-4/t5-,6+,8+/m0/s1/fC9H12N3O13P3/h10,20H/q-4/b10-7+": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/p-4/t5-,6+,8+/m0/s1/fC9H12N3O13P3/h10,20H/q-4/b10-7+ python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1/f/h10,15H/b10-7+": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1/f/h10,15H/b10-7+ python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,15-16H,2H2,1H3,(H3,10,11,13,14,17)/t3-,4+,6-/m0/s1/f/h10,13,17H/b10-9+": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,15-16H,2H2,1H3,(H3,10,11,13,14,17)/t3-,4+,6-/m0/s1/f/h10,13,17H/b10-9+ python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-7,11H,1H3": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-7,11H,1H3 python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C17H12O7/c1-20-7-4-8-11(12-14-17(23-14)24-16(12)21-8)13-10(7)5-2-3-6(18)9(5)15(19)22-13/h4,12,14,16-17H,2-3H2,1H3/t12-,14-,16+,17+/m1/s1": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C17H12O7/c1-20-7-4-8-11(12-14-17(23-14)24-16(12)21-8)13-10(7)5-2-3-6(18)9(5)15(19)22-13/h4,12,14,16-17H,2-3H2,1H3/t12-,14-,16+,17+/m1/s1 python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1/f/h29H": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1/f/h29H python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(21(24)29)32-23-19(28)17(26)18(27)20(33-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23-,24+/m1/s1/f/h30H": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(21(24)29)32-23-19(28)17(26)18(27)20(33-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23-,24+/m1/s1/f/h30H python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1 python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C24H30O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-16,18-21,23,26-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,18+,19+,20-,21+,23-,24+/m1/s1/f/h29H": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C24H30O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-16,18-21,23,26-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,18+,19+,20-,21+,23-,24+/m1/s1/f/h29H python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/p-1/t14-,15-,16+,18+/m1/s1/fC18H21O5S/q-1": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/p-1/t14-,15-,16+,18+/m1/s1/fC18H21O5S/q-1 python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C18H24O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,16,19-21H,2-3,5,7-9H2,1H3/t11-,12-,14+,16+,18+/m1/s1": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C18H24O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,16,19-21H,2-3,5,7-9H2,1H3/t11-,12-,14+,16+,18+/m1/s1 python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C84H139N7O70S3/c1-20(103)86-39-27(109)7-84(83(128)129,155-67-35(15-99)140-75(42(47(67)113)89-23(4)106)150-64-32(12-96)144-79(56(122)51(64)117)153-61-29(9-93)138-73(137-19-26(85)72(126)127)40(45(61)111)87-21(2)104)156-71(39)60(28(110)8-92)148-78-55(121)50(116)63(31(11-95)143-78)149-74-41(88-22(3)105)46(112)62(30(10-94)139-74)154-80-57(123)52(118)65(33(13-97)145-80)151-76-43(90-24(5)107)48(114)68(36(16-100)141-76)158-163(133,134)160-81-58(124)53(119)66(34(14-98)146-81)152-77-44(91-25(6)108)49(115)69(37(17-101)142-77)159-164(135,136)161-82-59(125)54(120)70(38(18-102)147-82)157-162(130,131)132/h26-71,73-82,92-102,109-125H,7-19,85H2,1-6H3,(H,86,103)(H,87,104)(H,88,105)(H,89,106)(H,90,107)(H,91,108)(H,126,127)(H,128,129)(H,130,131,132)/p-9/t26-,27-,28+,29+,30-,31+,32+,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,44-,45+,46-,47-,48-,49-,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61?,62-,63-,64?,65-,66-,67-,68-,69-,70-,71+,73?,74?,75-,76-,77-,78?,79+,80?,81+,82+,84+/m0/s1/fC84H130N7O70S3/q-9": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C84H139N7O70S3/c1-20(103)86-39-27(109)7-84(83(128)129,155-67-35(15-99)140-75(42(47(67)113)89-23(4)106)150-64-32(12-96)144-79(56(122)51(64)117)153-61-29(9-93)138-73(137-19-26(85)72(126)127)40(45(61)111)87-21(2)104)156-71(39)60(28(110)8-92)148-78-55(121)50(116)63(31(11-95)143-78)149-74-41(88-22(3)105)46(112)62(30(10-94)139-74)154-80-57(123)52(118)65(33(13-97)145-80)151-76-43(90-24(5)107)48(114)68(36(16-100)141-76)158-163(133,134)160-81-58(124)53(119)66(34(14-98)146-81)152-77-44(91-25(6)108)49(115)69(37(17-101)142-77)159-164(135,136)161-82-59(125)54(120)70(38(18-102)147-82)157-162(130,131)132/h26-71,73-82,92-102,109-125H,7-19,85H2,1-6H3,(H,86,103)(H,87,104)(H,88,105)(H,89,106)(H,90,107)(H,91,108)(H,126,127)(H,128,129)(H,130,131,132)/p-9/t26-,27-,28+,29+,30-,31+,32+,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,44-,45+,46-,47-,48-,49-,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61?,62-,63-,64?,65-,66-,67-,68-,69-,70-,71+,73?,74?,75-,76-,77-,78?,79+,80?,81+,82+,84+/m0/s1/fC84H130N7O70S3/q-9 python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C86H142N8O70S3/c1-21(106)88-41-29(113)8-86(85(131)132,158-69-37(16-102)148-82(59(126)56(69)123)157-66-34(13-99)144-78(45(51(66)118)92-25(5)110)153-64-32(11-97)143-77(44(49(64)116)91-24(4)109)152-63-31(10-96)141-75(140-20-28(87)74(129)130)42(48(63)115)89-22(2)107)159-73(41)62(30(114)9-95)151-76-43(90-23(3)108)50(117)65(33(12-98)142-76)156-81-58(125)54(121)67(35(14-100)147-81)154-79-46(93-26(6)111)52(119)70(38(17-103)145-79)161-166(136,137)163-83-60(127)55(122)68(36(15-101)149-83)155-80-47(94-27(7)112)53(120)71(39(18-104)146-80)162-167(138,139)164-84-61(128)57(124)72(40(19-105)150-84)160-165(133,134)135/h28-73,75-84,95-105,113-128H,8-20,87H2,1-7H3,(H,88,106)(H,89,107)(H,90,108)(H,91,109)(H,92,110)(H,93,111)(H,94,112)(H,129,130)(H,131,132)(H,133,134,135)/p-10/t28-,29?,30?,31+,32-,33-,34-,35+,36+,37+,38-,39-,40+,41?,42+,43-,44-,45-,46-,47-,48+,49-,50-,51-,52-,53-,54+,55+,56+,57+,58+,59+,60+,61+,62?,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73?,75?,76-,77-,78-,79-,80-,81+,82+,83+,84+,86-/m0/s1/fC86H132N8O70S3/q-10": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C86H142N8O70S3/c1-21(106)88-41-29(113)8-86(85(131)132,158-69-37(16-102)148-82(59(126)56(69)123)157-66-34(13-99)144-78(45(51(66)118)92-25(5)110)153-64-32(11-97)143-77(44(49(64)116)91-24(4)109)152-63-31(10-96)141-75(140-20-28(87)74(129)130)42(48(63)115)89-22(2)107)159-73(41)62(30(114)9-95)151-76-43(90-23(3)108)50(117)65(33(12-98)142-76)156-81-58(125)54(121)67(35(14-100)147-81)154-79-46(93-26(6)111)52(119)70(38(17-103)145-79)161-166(136,137)163-83-60(127)55(122)68(36(15-101)149-83)155-80-47(94-27(7)112)53(120)71(39(18-104)146-80)162-167(138,139)164-84-61(128)57(124)72(40(19-105)150-84)160-165(133,134)135/h28-73,75-84,95-105,113-128H,8-20,87H2,1-7H3,(H,88,106)(H,89,107)(H,90,108)(H,91,109)(H,92,110)(H,93,111)(H,94,112)(H,129,130)(H,131,132)(H,133,134,135)/p-10/t28-,29?,30?,31+,32-,33-,34-,35+,36+,37+,38-,39-,40+,41?,42+,43-,44-,45-,46-,47-,48+,49-,50-,51-,52-,53-,54+,55+,56+,57+,58+,59+,60+,61+,62?,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73?,75?,76-,77-,78-,79-,80-,81+,82+,83+,84+,86-/m0/s1/fC86H132N8O70S3/q-10 python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/NO/c1-2": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/NO/c1-2 python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)/f/h20H": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)/f/h20H python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C10H8O/c1-2-4-8-7(3-1)5-6-9-10(8)11-9/h1-6,9-10H/t9-,10+/m0/s1": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C10H8O/c1-2-4-8-7(3-1)5-6-9-10(8)11-9/h1-6,9-10H/t9-,10+/m0/s1 python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C12H19N4O10P3S/c1-8-11(30-7-16(8)6-10-5-14-9(2)15-12(10)13)3-4-24-28(20,21)26-29(22,23)25-27(17,18)19/h5,7H,3-4,6H2,1-2H3,(H5-,13,14,15,17,18,19,20,21,22,23)/p-3/fC12H16N4O10P3S/h13,15H/q-3/b13-12-": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C12H19N4O10P3S/c1-8-11(30-7-16(8)6-10-5-14-9(2)15-12(10)13)3-4-24-28(20,21)26-29(22,23)25-27(17,18)19/h5,7H,3-4,6H2,1-2H3,(H5-,13,14,15,17,18,19,20,21,22,23)/p-3/fC12H16N4O10P3S/h13,15H/q-3/b13-12- python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)/p-2/fO3S2/q-2": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)/p-2/fO3S2/q-2 python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35,38H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-/fC34H32N4O4/q-2": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35,38H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-/fC34H32N4O4/q-2 python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C80H132N8O62S2/c1-20(99)82-39-28(106)8-80(79(122)123,146-65-36(16-96)137-77(56(118)54(65)116)145-62-33(13-93)133-73(43(49(62)111)86-24(5)103)141-60-31(11-91)132-72(42(47(60)109)85-23(4)102)140-59-30(10-90)130-70(129-19-27(81)69(120)121)40(46(59)108)83-21(2)100)147-68(39)58(29(107)9-89)139-71-41(84-22(3)101)48(110)61(32(12-92)131-71)144-76-55(117)52(114)63(34(14-94)136-76)142-75-45(88-26(7)105)51(113)67(38(18-98)135-75)149-152(127,128)150-78-57(119)53(115)64(35(15-95)138-78)143-74-44(87-25(6)104)50(112)66(37(17-97)134-74)148-151(124,125)126/h27-68,70-78,89-98,106-119H,8-19,81H2,1-7H3,(H,82,99)(H,83,100)(H,84,101)(H,85,102)(H,86,103)(H,87,104)(H,88,105)(H,120,121)(H,122,123)(H,124,125,126)/p-9/t27-,28?,29?,30+,31-,32-,33-,34+,35+,36+,37-,38-,39?,40+,41-,42-,43-,44-,45-,46+,47-,48-,49-,50-,51-,52+,53+,54+,55+,56+,57+,58?,59-,60-,61-,62-,63-,64-,65-,66-,67-,68?,70?,71-,72-,73-,74-,75-,76+,77+,78+,80-/m0/s1/fC80H123N8O62S2/h124H/q-9": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C80H132N8O62S2/c1-20(99)82-39-28(106)8-80(79(122)123,146-65-36(16-96)137-77(56(118)54(65)116)145-62-33(13-93)133-73(43(49(62)111)86-24(5)103)141-60-31(11-91)132-72(42(47(60)109)85-23(4)102)140-59-30(10-90)130-70(129-19-27(81)69(120)121)40(46(59)108)83-21(2)100)147-68(39)58(29(107)9-89)139-71-41(84-22(3)101)48(110)61(32(12-92)131-71)144-76-55(117)52(114)63(34(14-94)136-76)142-75-45(88-26(7)105)51(113)67(38(18-98)135-75)149-152(127,128)150-78-57(119)53(115)64(35(15-95)138-78)143-74-44(87-25(6)104)50(112)66(37(17-97)134-74)148-151(124,125)126/h27-68,70-78,89-98,106-119H,8-19,81H2,1-7H3,(H,82,99)(H,83,100)(H,84,101)(H,85,102)(H,86,103)(H,87,104)(H,88,105)(H,120,121)(H,122,123)(H,124,125,126)/p-9/t27-,28?,29?,30+,31-,32-,33-,34+,35+,36+,37-,38-,39?,40+,41-,42-,43-,44-,45-,46+,47-,48-,49-,50-,51-,52+,53+,54+,55+,56+,57+,58?,59-,60-,61-,62-,63-,64-,65-,66-,67-,68?,70?,71-,72-,73-,74-,75-,76+,77+,78+,80-/m0/s1/fC80H123N8O62S2/h124H/q-9 python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C86H142N8O67S2/c1-21(106)88-41-29(113)8-86(85(132)133,156-70-38(17-103)147-82(61(128)58(70)125)155-67-35(14-100)143-78(45(52(67)119)92-25(5)110)151-65-33(12-98)142-77(44(50(65)117)91-24(4)109)150-64-32(11-97)140-75(138-20-28(87)74(130)131)42(49(64)116)89-22(2)107)157-73(41)63(30(114)9-95)149-76-43(90-23(3)108)51(118)66(34(13-99)141-76)154-81-60(127)56(123)68(36(15-101)146-81)152-79-46(93-26(6)111)53(120)72(40(19-105)144-79)159-163(136,137)161-84-62(129)57(124)69(37(16-102)148-84)153-80-47(94-27(7)112)54(121)71(39(18-104)145-80)158-162(134,135)160-83-59(126)55(122)48(115)31(10-96)139-83/h28-73,75-84,95-105,113-129H,8-20,87H2,1-7H3,(H,88,106)(H,89,107)(H,90,108)(H,91,109)(H,92,110)(H,93,111)(H,94,112)(H,130,131)(H,132,133)/p-9/t28-,29?,30?,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41?,42+,43-,44-,45-,46-,47-,48-,49+,50-,51-,52-,53-,54-,55-,56+,57+,58+,59+,60+,61+,62+,63?,64-,65-,66-,67-,68-,69-,70-,71-,72-,73?,75?,76-,77-,78-,79-,80-,81+,82+,83+,84+,86-/m0/s1/fC86H133N8O67S2/q-9": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C86H142N8O67S2/c1-21(106)88-41-29(113)8-86(85(132)133,156-70-38(17-103)147-82(61(128)58(70)125)155-67-35(14-100)143-78(45(52(67)119)92-25(5)110)151-65-33(12-98)142-77(44(50(65)117)91-24(4)109)150-64-32(11-97)140-75(138-20-28(87)74(130)131)42(49(64)116)89-22(2)107)157-73(41)63(30(114)9-95)149-76-43(90-23(3)108)51(118)66(34(13-99)141-76)154-81-60(127)56(123)68(36(15-101)146-81)152-79-46(93-26(6)111)53(120)72(40(19-105)144-79)159-163(136,137)161-84-62(129)57(124)69(37(16-102)148-84)153-80-47(94-27(7)112)54(121)71(39(18-104)145-80)158-162(134,135)160-83-59(126)55(122)48(115)31(10-96)139-83/h28-73,75-84,95-105,113-129H,8-20,87H2,1-7H3,(H,88,106)(H,89,107)(H,90,108)(H,91,109)(H,92,110)(H,93,111)(H,94,112)(H,130,131)(H,132,133)/p-9/t28-,29?,30?,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41?,42+,43-,44-,45-,46-,47-,48-,49+,50-,51-,52-,53-,54-,55-,56+,57+,58+,59+,60+,61+,62+,63?,64-,65-,66-,67-,68-,69-,70-,71-,72-,73?,75?,76-,77-,78-,79-,80-,81+,82+,83+,84+,86-/m0/s1/fC86H133N8O67S2/q-9 python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C78H129N7O62S2/c1-19(96)80-37-26(102)7-78(77(119)120,143-63-34(15-93)129-70(40(45(63)106)83-22(4)99)138-60-31(12-90)133-74(53(114)49(60)110)141-57-28(9-87)127-68(126-18-25(79)67(117)118)38(43(57)104)81-20(2)97)144-66(37)56(27(103)8-86)136-73-52(113)48(109)59(30(11-89)132-73)137-69-39(82-21(3)98)44(105)58(29(10-88)128-69)142-75-54(115)50(111)61(32(13-91)134-75)139-72-42(85-24(6)101)47(108)65(36(17-95)131-72)146-149(124,125)147-76-55(116)51(112)62(33(14-92)135-76)140-71-41(84-23(5)100)46(107)64(35(16-94)130-71)145-148(121,122)123/h25-66,68-76,86-95,102-116H,7-18,79H2,1-6H3,(H,80,96)(H,81,97)(H,82,98)(H,83,99)(H,84,100)(H,85,101)(H,117,118)(H,119,120)(H,121,122,123)/p-8/t25-,26-,27+,28+,29-,30+,31+,32+,33+,34-,35-,36-,37+,38+,39-,40-,41-,42-,43+,44-,45-,46-,47-,48+,49+,50+,51+,52+,53+,54+,55+,56+,57?,58-,59-,60?,61-,62-,63-,64-,65-,66+,68?,69?,70-,71-,72-,73?,74+,75?,76+,78+/m0/s1/fC78H121N7O62S2/h121H/q-8": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C78H129N7O62S2/c1-19(96)80-37-26(102)7-78(77(119)120,143-63-34(15-93)129-70(40(45(63)106)83-22(4)99)138-60-31(12-90)133-74(53(114)49(60)110)141-57-28(9-87)127-68(126-18-25(79)67(117)118)38(43(57)104)81-20(2)97)144-66(37)56(27(103)8-86)136-73-52(113)48(109)59(30(11-89)132-73)137-69-39(82-21(3)98)44(105)58(29(10-88)128-69)142-75-54(115)50(111)61(32(13-91)134-75)139-72-42(85-24(6)101)47(108)65(36(17-95)131-72)146-149(124,125)147-76-55(116)51(112)62(33(14-92)135-76)140-71-41(84-23(5)100)46(107)64(35(16-94)130-71)145-148(121,122)123/h25-66,68-76,86-95,102-116H,7-18,79H2,1-6H3,(H,80,96)(H,81,97)(H,82,98)(H,83,99)(H,84,100)(H,85,101)(H,117,118)(H,119,120)(H,121,122,123)/p-8/t25-,26-,27+,28+,29-,30+,31+,32+,33+,34-,35-,36-,37+,38+,39-,40-,41-,42-,43+,44-,45-,46-,47-,48+,49+,50+,51+,52+,53+,54+,55+,56+,57?,58-,59-,60?,61-,62-,63-,64-,65-,66+,68?,69?,70-,71-,72-,73?,74+,75?,76+,78+/m0/s1/fC78H121N7O62S2/h121H/q-8 python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C84H139N7O67S2/c1-20(103)86-39-27(109)7-84(83(129)130,153-68-36(16-100)139-75(42(48(68)114)89-23(4)106)148-65-33(13-97)143-79(58(124)53(65)119)151-62-30(10-94)137-73(135-19-26(85)72(127)128)40(46(62)112)87-21(2)104)154-71(39)61(28(110)8-92)146-78-57(123)52(118)64(32(12-96)142-78)147-74-41(88-22(3)105)47(113)63(31(11-95)138-74)152-80-59(125)54(120)66(34(14-98)144-80)149-76-43(90-24(5)107)49(115)70(38(18-102)140-76)156-160(133,134)158-82-60(126)55(121)67(35(15-99)145-82)150-77-44(91-25(6)108)50(116)69(37(17-101)141-77)155-159(131,132)157-81-56(122)51(117)45(111)29(9-93)136-81/h26-71,73-82,92-102,109-126H,7-19,85H2,1-6H3,(H,86,103)(H,87,104)(H,88,105)(H,89,106)(H,90,107)(H,91,108)(H,127,128)(H,129,130)/p-8/t26-,27-,28+,29+,30+,31-,32+,33+,34+,35+,36-,37-,38-,39+,40+,41-,42-,43-,44-,45-,46+,47-,48-,49-,50-,51-,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62?,63-,64-,65?,66-,67-,68-,69-,70-,71+,73?,74?,75-,76-,77-,78?,79+,80?,81+,82+,84+/m0/s1/fC84H131N7O67S2/q-8": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C84H139N7O67S2/c1-20(103)86-39-27(109)7-84(83(129)130,153-68-36(16-100)139-75(42(48(68)114)89-23(4)106)148-65-33(13-97)143-79(58(124)53(65)119)151-62-30(10-94)137-73(135-19-26(85)72(127)128)40(46(62)112)87-21(2)104)154-71(39)61(28(110)8-92)146-78-57(123)52(118)64(32(12-96)142-78)147-74-41(88-22(3)105)47(113)63(31(11-95)138-74)152-80-59(125)54(120)66(34(14-98)144-80)149-76-43(90-24(5)107)49(115)70(38(18-102)140-76)156-160(133,134)158-82-60(126)55(121)67(35(15-99)145-82)150-77-44(91-25(6)108)50(116)69(37(17-101)141-77)155-159(131,132)157-81-56(122)51(117)45(111)29(9-93)136-81/h26-71,73-82,92-102,109-126H,7-19,85H2,1-6H3,(H,86,103)(H,87,104)(H,88,105)(H,89,106)(H,90,107)(H,91,108)(H,127,128)(H,129,130)/p-8/t26-,27-,28+,29+,30+,31-,32+,33+,34+,35+,36-,37-,38-,39+,40+,41-,42-,43-,44-,45-,46+,47-,48-,49-,50-,51-,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62?,63-,64-,65?,66-,67-,68-,69-,70-,71+,73?,74?,75-,76-,77-,78?,79+,80?,81+,82+,84+/m0/s1/fC84H131N7O67S2/q-8 python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/I2/c1-2": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/I2/c1-2 python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)/p-4/fHO10P3/h7H/q-4": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)/p-4/fHO10P3/h7H/q-4 python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1/f/h7H": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1/f/h7H python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p-2/fC12H16N4O7P2S/h13,15H/q-2/b13-12-": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p-2/fC12H16N4O7P2S/h13,15H/q-2/b13-12- python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1/f/h13,15H/b13-12-": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1/f/h13,15H/b13-12- python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)/p-2/fC6H4NO6P/q-2": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)/p-2/fC6H4NO6P/q-2 python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)/p-1/fHO3S2/h1H/q-1": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)/p-1/fHO3S2/h1H/q-1 python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/Zn/q+2": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/Zn/q+2 python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C20H32O6/c1-2-3-6-9-15(24-23)12-13-17-16(18-14-19(17)26-25-18)10-7-4-5-8-11-20(21)22/h4,7,12-13,15-19,23H,2-3,5-6,8-11,14H2,1H3,(H,21,22)/p-1/b7-4+,13-12-/t15-,16+,17+,18-,19+/m0/s1/fC20H31O6/q-1": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C20H32O6/c1-2-3-6-9-15(24-23)12-13-17-16(18-14-19(17)26-25-18)10-7-4-5-8-11-20(21)22/h4,7,12-13,15-19,23H,2-3,5-6,8-11,14H2,1H3,(H,21,22)/p-1/b7-4+,13-12-/t15-,16+,17+,18-,19+/m0/s1/fC20H31O6/q-1 python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/CH2NO2S/c2-1-5(3)4/h3-4H": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/CH2NO2S/c2-1-5(3)4/h3-4H python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C3H3O2/c4-2-1-3-5/h1-3H/q-1": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C3H3O2/c4-2-1-3-5/h1-3H/q-1 python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1 python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C18H24O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,17,19-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C18H24O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,17,19-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1 python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1 python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C9H13N5O3/c1-3-5(15)4-2-11-6-9(14-4,17-3)7(16)13-8(10)12-6/h3-5,14-15H,2H2,1H3,(H3,10,11,12,13,16)/t3-,4?,5+,9?/m1/s1/f/h10,12,16H/b10-8-": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C9H13N5O3/c1-3-5(15)4-2-11-6-9(14-4,17-3)7(16)13-8(10)12-6/h3-5,14-15H,2H2,1H3,(H3,10,11,12,13,16)/t3-,4?,5+,9?/m1/s1/f/h10,12,16H/b10-8- python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,18+/m1/s1": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,18+/m1/s1 python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C9H16O3/c1-2-3-4-6-9(12-11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C9H16O3/c1-2-3-4-6-9(12-11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+ python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1 python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/ClHO/c1-2/h2H": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/ClHO/c1-2/h2H python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/ClNO2/c1-4-2-3": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/ClNO2/c1-4-2-3 python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/HNO3/c2-1-4-3/h3H/p-1/fNO3/h3h/q-1": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/HNO3/c2-1-4-3/h3H/p-1/fNO3/h3h/q-1 python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C28H47O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22H,8-18H2,1-7H3": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C28H47O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22H,8-18H2,1-7H3 python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C20H32O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-8,12-13,17-19,21-24H,1,3,9-11,14-16H2,(H,25,26)/p-1/b5-4+,6-2-,12-7+,13-8-/t17-,18-/m0/s1/fC20H31O6/q-1": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C20H32O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-8,12-13,17-19,21-24H,1,3,9-11,14-16H2,(H,25,26)/p-1/b5-4+,6-2-,12-7+,13-8-/t17-,18-/m0/s1/fC20H31O6/q-1 python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C20H32O7/c21-17(11-6-2-1-5-9-16-20(25,26)27)12-7-3-4-8-13-18(22)14-10-15-19(23)24/h2-4,6-8,12-13,17-18,21-22,25-27H,1,5,9-11,14-16H2,(H,23,24)/p-1/b4-3+,6-2-,12-7+,13-8-/t17-,18-/m0/s1/fC20H31O7/q-1": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C20H32O7/c21-17(11-6-2-1-5-9-16-20(25,26)27)12-7-3-4-8-13-18(22)14-10-15-19(23)24/h2-4,6-8,12-13,17-18,21-22,25-27H,1,5,9-11,14-16H2,(H,23,24)/p-1/b4-3+,6-2-,12-7+,13-8-/t17-,18-/m0/s1/fC20H31O7/q-1 python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/p-4/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15-/fC36H34N4O8/q-4": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/p-4/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15-/fC36H34N4O8/q-4 python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/p-4/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-/fC36H34N4O8/q-4": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/p-4/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-/fC36H34N4O8/q-4 python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C9H5NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10H,(H,13,14)/p-1/fC9H4NO4/q-1": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C9H5NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10H,(H,13,14)/p-1/fC9H4NO4/q-1 python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C27H48O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-25,28-32H,5-14H2,1-4H3/t15-,16?,17+,18-,19-,20+,21+,22-,23+,24?,26?,27?/m0/s1": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C27H48O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-25,28-32H,5-14H2,1-4H3/t15-,16?,17+,18-,19-,20+,21+,22-,23+,24?,26?,27?/m0/s1 python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/p-2/b9-7-,15-12+/t17-/m0/s1/fC18H30O4/h21h/q-2": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/p-2/b9-7-,15-12+/t17-/m0/s1/fC18H30O4/h21h/q-2 python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C18H32O6/c1-2-3-7-10-15-16(23-15)13-14-22-18(24-21)12-9-6-4-5-8-11-17(19)20/h13,15,18,21H,2-12,14H2,1H3,(H,19,20)/p-1/b16-13+/fC18H31O6/q-1": Signal 127 Warning: getGroupVectorFromInchi did not succeed for: InChI=1/C18H32O6/c1-2-3-7-10-15-16(23-15)13-14-22-18(24-21)12-9-6-4-5-8-11-17(19)20/h13,15,18,21H,2-12,14H2,1H3,(H,19,20)/p-1/b16-13+/fC18H31O6/q-1 python2 /home/rfleming/work/sbgCloud/code/fork-cobratoolbox/src/analysis/thermo/groupContribution/old/inchi2gv.py -s -i "InChI=1/C20H34O6/c21-17...

9/10600 reactions with DrGtMin=DrGtMax~=0 4/10600 reactions with DrGtMin=DrGtMax=0 Qualitative internal reaction directionality: 8791 internal reconstruction reaction directions. 5208 forward reconstruction assignment. 4 reverse reconstruction assignment. 3579 reversible reconstruction assignment. Quantitative internal reaction directionality: 8791 internal reconstruction reaction directions. 7155 of which have a thermodynamic assignment. 1632 of which have no thermodynamic assignment. 871 forward thermodynamic only assignment. 325 reverse thermodynamic only assignment. 5959 reversible thermodynamic only assignment. Qualitiative vs Quantitative: 2992 Reversible -> Reversible 159 Reversible -> Forward 185 Reversible -> Reverse 239 Reversible -> Uncertain 712 Forward -> Forward 140 Forward -> Reverse 2965 Forward -> Reversible 1391 Forward -> Uncertain 2 Reverse -> Reverse 0 Reverse -> Forward 2 Reverse -> Reversible 2 Reversible -> Uncertain Breakdown of relaxation of reaction directionality, Qualitiative vs Quantitative: 2965 qualitatively forward reactions that are quantitatively reversible (total). 1499 of which are quantitatively reversible by range of dGt0. P(\Delta_{r}G^{\primeo}<0) > 0.7 130 of which are quantitatively reversible by range of dGt0. 0.3< P(\Delta_{r}G^{\primeo}<0) < 0.7 1336 of which are quantitatively reversible by range of dGt0. P(\Delta_{r}G^{\primeo}<0) < 0.3 65 of which are quantitatively forward by fixed dGr0t, but reversible by concentration alone (zero fixed DrGt0). 0 of which are quantitatively reverse by dGr0t, but reversible by concentration (negative fixed DrGt0). 0 of which are quantitatively forward by dGr0t, but reversible by concentration (positve fixed DrGt0). 424 of which are quantitatively reverse by dGr0t, but reversible by concentration (uncertain negative DrGt0). 873 of which are quantitatively forward by dGr0t, but reversible by concentration (uncertain positive DrGt0).