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‎examples/Others/Biochem.ipynb‎

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@@ -20,7 +20,7 @@
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},
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{
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"cell_type": "code",
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"execution_count": null,
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"execution_count": 2,
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"metadata": {},
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"outputs": [],
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"source": [
@@ -72,59 +72,57 @@
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},
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{
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"cell_type": "code",
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"execution_count": 24,
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"execution_count": 15,
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"metadata": {},
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"outputs": [
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{
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"data": {
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"text/plain": [
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"{'IVMDWMLBSA': {frozenset({'N', 'cpd01055'})},\n",
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" 'DHVFOXMCSA': {frozenset({'N', 'cpd01257'})},\n",
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" 'RWOPYEJCSA': {frozenset({'N', 'cpd01490'})},\n",
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" 'ZSNZIGRDSA': {frozenset({'N', 'cpd34045'})},\n",
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" 'DGPNFKTASA': {frozenset({'N', 'cpd34600'})},\n",
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" 'ZZWDRFIYSA': {frozenset({'N', 'cpd24421'})},\n",
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" 'GASJEMHNSA': {frozenset({'N', 'cpd00027'})},\n",
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" 'SVZMEOIVSA': {frozenset({'N', 'cpd00108'})},\n",
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" 'QTVWNMPRSA': {frozenset({'N', 'cpd00138'})},\n",
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" 'VFUOTHLCSA': {frozenset({'N', 'cpd00190'})},\n",
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" 'UHFFFAOYSA': {frozenset({'N', 'cpd26824'}),\n",
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" frozenset({'N', 'cpd28000'}),\n",
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" frozenset({'N', 'cpd00548'})},\n",
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" 'FPRJBGLDSA': {frozenset({'N', 'cpd00709'})},\n",
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" 'PHYPRBDBSA': {frozenset({'N', 'cpd00724'})},\n",
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" 'TVIMKVIFSA': {frozenset({'N', 'cpd31638'})},\n",
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" 'KNZZERQRSA': {frozenset({'N', 'cpd11742'})},\n",
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" 'URLGYRAOSA': {frozenset({'N', 'cpd26829'})},\n",
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" 'UKFBFLRUSA': {frozenset({'N', 'cpd32355'})},\n",
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" 'QBFJYBIGSA': {frozenset({'N', 'cpd32929'})},\n",
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" 'DVKNGEFBSA': {frozenset({'N', 'cpd19001'})},\n",
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" 'PQMKYFCFSA': {frozenset({'N', 'cpd19009'})},\n",
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" 'YJRYQGEOSA': {frozenset({'N', 'cpd23021'})},\n",
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" 'HGVZOGFYSA': {frozenset({'N', 'cpd23023'})},\n",
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" 'GNFDWLABSA': {frozenset({'N', 'cpd35065'})},\n",
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" 'RXRWUWDJSA': {frozenset({'N', 'cpd35150'})},\n",
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" 'RDQKPOQOSA': {frozenset({'N', 'cpd35588'})},\n",
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" 'QRXFDPRISA': {frozenset({'N', 'cpd14652'})},\n",
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" 'UWWPDOAWSA': {frozenset({'N', 'cpd27165'})},\n",
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" 'KGJVWPDLSA': {frozenset({'N', 'cpd27360'})},\n",
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" 'FDROIEKHSA': {frozenset({'N', 'cpd33603'})},\n",
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" 'BYIBVSMXSA': {frozenset({'N', 'cpd33694'})},\n",
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" 'QZABAPFNSA': {frozenset({'N', 'cpd33806'})},\n",
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" 'AIECOIEWSA': {frozenset({'N', 'cpd33917'})},\n",
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" 'RSVSWTKNSA': {frozenset({'N', 'cpd03880'})},\n",
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" 'CBPJZXOFSA': {frozenset({'N', 'cpd03881'})},\n",
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" 'YIDFTEPTSA': {frozenset({'N', 'cpd03882'})},\n",
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" 'WHZQZERISA': {frozenset({'N', 'cpd03883'})}}"
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]
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},
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"execution_count": 24,
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"metadata": {},
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"output_type": "execute_result"
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"name": "stdout",
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"output_type": "stream",
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"text": [
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"{'AraCyc': {'CPD4FS-6'}, 'BrachyCyc': {'CPD4FS-6'}, 'KEGG': {'C15923'}, 'MetaCyc': {'CPD4FS-6', 'L-gulopyranose'}, 'PlantCyc': {'CPD4FS-6'}, 'TS_Athaliana': {'met717_c'}, 'metanetx.chemical': {'MNXM12054'}, 'SMILE': 'OC[C@@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O', 'InChIKey': 'WQZGKKKJIJFFOK-QRXFDPRISA-N', 'InChI': 'InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6?/m0/s1'}\n",
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"{'MetaCyc': {'CPD-15627'}, 'metanetx.chemical': {'MNXM40987'}, 'SMILE': 'OC[C@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O', 'InChIKey': 'WQZGKKKJIJFFOK-UKFBFLRUSA-N', 'InChI': 'InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6+/m1/s1'}\n",
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"{'MetaCyc': {'CPD-18461'}, 'metanetx.chemical': {'MNXM152769'}, 'SMILE': 'OC[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O', 'InChIKey': 'WQZGKKKJIJFFOK-ZSNZIGRDSA-N', 'InChI': 'InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5+,6-/m0/s1'}\n",
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"{'AlgaGEM': {'S_D_45_Mannose_c'}, 'AraGEM': {'S_D_45_Mannose_c'}, 'BiGG': {'man'}, 'BiGG1': {'man'}, 'DF_Athaliana': {'MANNOSE'}, 'JP_Creinhardtii_MSB': {'M_man_h', 'M_man_c'}, 'KEGG': {'C00159'}, 'Maize_C4GEM': {'S_D_45_Mannose_c'}, 'MetaCyc': {'CPD-15373', 'D-mannopyranose'}, 'TS_Athaliana': {'met963_m', 'met963_v', 'met963_c', 'met963_p'}, 'iAF1260': {'man'}, 'iAG612': {'cbs_306', 'cbs_466'}, 'iAO358': {'cll_327'}, 'iGT196': {'man'}, 'iIN800': {'man'}, 'iJR904': {'man'}, 'iMA945': {'man'}, 'iMEO21': {'man'}, 'iMM904': {'man'}, 'iMO1053-PAO1': {'man'}, 'iMO1056': {'man'}, 'iND750': {'man'}, 'iNJ661': {'man'}, 'iPS189': {'man'}, 'iRR1083': {'man'}, 'iRS1563': {'M_C00159_c'}, 'iRS1597': {'C00159_c'}, 'iSB619': {'man'}, 'iYO844': {'man'}, 'metanetx.chemical': {'MNXM2097', 'MNXM722792', 'MNXM182'}, 'SMILE': 'OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O', 'InChIKey': 'WQZGKKKJIJFFOK-QTVWNMPRSA-N', 'InChI': 'InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1'}\n",
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"{'BrachyCyc': {'GULOSE'}, 'KEGG': {'C06465'}, 'MetaCyc': {'GULOSE'}, 'metanetx.chemical': {'MNXM48520'}, 'SMILE': 'OC[C@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O', 'InChIKey': 'WQZGKKKJIJFFOK-CBPJZXOFSA-N', 'InChI': 'InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6?/m1/s1'}\n",
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"{'MetaCyc': {'CPD-15761'}, 'metanetx.chemical': {'MNXM491851'}, 'SMILE': 'OC[C@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O', 'InChIKey': 'WQZGKKKJIJFFOK-DGPNFKTASA-N', 'InChI': 'InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5+,6-/m1/s1'}\n",
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"{'BrachyCyc': {'IDOSE'}, 'KEGG': {'C06466'}, 'MetaCyc': {'IDOSE'}, 'metanetx.chemical': {'MNXM48535', 'MNXM57103'}, 'SMILE': 'OC[C@H]1OC(O)[C@@H](O)[C@H](O)[C@H]1O', 'InChIKey': 'WQZGKKKJIJFFOK-YIDFTEPTSA-N', 'InChI': 'InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5+,6?/m1/s1'}\n",
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"{'AlgaGEM': {'S_beta_45_D_45_Glucose_c'}, 'AraCyc': {'GLC'}, 'AraGEM': {'S_beta_45_D_45_Glucose_c'}, 'BiGG1': {'glc-D-B'}, 'BrachyCyc': {'GLC'}, 'ChlamyCyc': {'GLC'}, 'CornCyc': {'GLC'}, 'DF_Athaliana': {'GLC', 'GLC_e'}, 'EcoCyc': {'GLC'}, 'JP_Creinhardtii_MSB': {'M_glc_DASH_B_h', 'M_glc_DASH_B_c'}, 'JP_Creinhardtii_NMeth': {'M_glc_B_c', 'M_glc_B_h'}, 'KEGG': {'C00221'}, 'MaizeCyc': {'GLC'}, 'Maize_C4GEM': {'S_beta_45_D_45_Glucose_c'}, 'MetaCyc': {'GLC', 'B-XGLC-HEX-1:5_6:A'}, 'PlantCyc': {'GLC'}, 'PoplarCyc': {'GLC'}, 'RiceCyc': {'GLC'}, 'SorghumCyc': {'GLC'}, 'SoyCyc': {'GLC'}, 'TS_Athaliana': {'met846_c', 'met846_m', 'met846_p', 'met846_r', 'met846_v'}, 'iAO358': {'cll_92'}, 'iAbaylyiv4': {'GLC'}, 'iIN800': {'glc-D-B'}, 'iRS1563': {'M_C00221_c'}, 'iRS1597': {'C00221_c'}, 'metanetx.chemical': {'MNXM105'}, 'SMILE': 'OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O', 'InChIKey': 'WQZGKKKJIJFFOK-VFUOTHLCSA-N', 'InChI': 'InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1'}\n",
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"{'KEGG': {'C06467'}, 'MetaCyc': {'D-talopyranoses'}, 'metanetx.chemical': {'MNXM11294', 'MNXM48621'}, 'SMILE': 'OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@H]1O', 'InChIKey': 'WQZGKKKJIJFFOK-WHZQZERISA-N', 'InChI': 'InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5+,6?/m1/s1'}\n",
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"{'AlgaGEM': {'S_beta_45_D_45_Galactose_c'}, 'AraCyc': {'GALACTOSE'}, 'AraGEM': {'S_beta_45_D_45_Galactose_c'}, 'BiGG': {'gal_bD'}, 'BiGG1': {'gal-bD'}, 'BrachyCyc': {'GALACTOSE'}, 'ChlamyCyc': {'GALACTOSE'}, 'CornCyc': {'GALACTOSE'}, 'EcoCyc': {'GALACTOSE'}, 'KEGG': {'C00962'}, 'MaizeCyc': {'GALACTOSE'}, 'Maize_C4GEM': {'S_beta_45_D_45_Galactose_c'}, 'MetaCyc': {'GALACTOSE'}, 'PlantCyc': {'GALACTOSE'}, 'PoplarCyc': {'GALACTOSE'}, 'RiceCyc': {'GALACTOSE'}, 'SorghumCyc': {'GALACTOSE'}, 'SoyCyc': {'GALACTOSE'}, 'TS_Athaliana': {'met832_p', 'met832_c', 'met832_v'}, 'iAF1260': {'gal-bD'}, 'iAO358': {'cll_199'}, 'iMA945': {'gal-bD'}, 'iRS1597': {'C00962_c'}, 'metanetx.chemical': {'MNXM112'}, 'SMILE': 'OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O', 'InChIKey': 'WQZGKKKJIJFFOK-FPRJBGLDSA-N', 'InChI': 'InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1'}\n",
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"{'BrachyCyc': {'CPD-11611'}, 'MetaCyc': {'CPD-11611'}, 'metanetx.chemical': {'MNXM44134'}, 'SMILE': 'OC[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O', 'InChIKey': 'WQZGKKKJIJFFOK-YJRYQGEOSA-N', 'InChI': 'InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m0/s1'}\n",
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"{'BrachyCyc': {'D-TALOSE'}, 'MetaCyc': {'Alpha-D-Talose', 'D-TALOSE'}, 'metanetx.chemical': {'MNXM57097'}, 'SMILE': 'OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O', 'InChIKey': 'WQZGKKKJIJFFOK-URLGYRAOSA-N', 'InChI': 'InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5+,6+/m1/s1'}\n",
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"{'KEGG': {'C00737'}, 'metanetx.chemical': {'MNXM48382'}, 'SMILE': 'OC[C@H]1OC(O)C(O)C(O)C1O', 'InChIKey': 'WQZGKKKJIJFFOK-KNZZERQRSA-N', 'InChI': 'InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3?,4?,5?,6?/m1/s1'}\n",
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"{'MetaCyc': {'CPD-15622'}, 'metanetx.chemical': {'MNXM44034'}, 'SMILE': 'OC[C@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1O', 'InChIKey': 'WQZGKKKJIJFFOK-AIECOIEWSA-N', 'InChI': 'InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6-/m1/s1'}\n",
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"{'MetaCyc': {'CPD-15758'}, 'metanetx.chemical': {'MNXM17118'}, 'SMILE': 'OC[C@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O', 'InChIKey': 'WQZGKKKJIJFFOK-RDQKPOQOSA-N', 'InChI': 'InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5+,6+/m1/s1'}\n",
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"{'AlgaGEM': {'S_Glucose_p', 'S_D_45_Glucose_c', 'S_Glucose_c', 'S_Glucose_ext_b'}, 'AraGEM': {'S_D_45_Glucose_c'}, 'BiGG': {'glc__D'}, 'BiGG1': {'glc_D', 'glc-D'}, 'JM_Creinhardtii': {'GLC'}, 'JP_Creinhardtii_NMeth': {'M_glc_D_h', 'M_glc_D_c'}, 'KEGG': {'C00031', 'C00293'}, 'Maize_C4GEM': {'S_D_45_Glucose_c', 'S_Glucose_ext'}, 'MetaCyc': {'Glucopyranose'}, 'TS_Athaliana': {'met735_c', 'met735_p', 'met735_r', 'met735_v'}, 'iAF1260': {'glc-D'}, 'iAF692': {'glc-D'}, 'iAG612': {'cbs_47', 'cbs_40', 'cbs_346'}, 'iAO358': {'cll_276', 'cll_28'}, 'iGT196': {'glc-D'}, 'iIN800': {'glc-D'}, 'iIT341': {'glc_D'}, 'iJN746': {'glc-D'}, 'iJR904': {'glc-D'}, 'iMA945': {'glc-D'}, 'iMEO21': {'glc_D'}, 'iMM904': {'glc-D'}, 'iMO1053-PAO1': {'glc-D'}, 'iMO1056': {'glc-D'}, 'iND750': {'glc-D'}, 'iNJ661': {'glc-D'}, 'iPS189': {'glc-D'}, 'iRR1083': {'glc-D'}, 'iRS1563': {'M_C00293_c', 'M_C00293_p'}, 'iSB619': {'glc-D'}, 'iSO783': {'glc-D'}, 'iYO844': {'glc-D'}, 'metanetx.chemical': {'MNXM41', 'MNXM55158'}, 'SMILE': 'OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O', 'InChIKey': 'WQZGKKKJIJFFOK-GASJEMHNSA-N', 'InChI': 'InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1'}\n",
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"{'BrachyCyc': {'CPD-11613'}, 'MetaCyc': {'CPD-11613'}, 'metanetx.chemical': {'MNXM41427'}, 'SMILE': 'OC[C@@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1O', 'InChIKey': 'WQZGKKKJIJFFOK-HGVZOGFYSA-N', 'InChI': 'InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m0/s1'}\n",
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"{'MetaCyc': {'Pyranoses'}, 'SMILE': 'OCC1OC(O)C(O)C(O)C1O', 'InChIKey': 'WQZGKKKJIJFFOK-UHFFFAOYSA-N', 'InChI': 'InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2'}\n",
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"{'AraCyc': {'CPD-13559'}, 'CornCyc': {'CPD-13559'}, 'KEGG': {'C00936'}, 'MetaCyc': {'CPD-13559'}, 'metanetx.chemical': {'MNXM919'}, 'SMILE': 'OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O', 'InChIKey': 'WQZGKKKJIJFFOK-PQMKYFCFSA-N', 'InChI': 'InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1'}\n",
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"{'MetaCyc': {'CPD-15625'}, 'metanetx.chemical': {'MNXM44131'}, 'SMILE': 'OC[C@@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O', 'InChIKey': 'WQZGKKKJIJFFOK-GNFDWLABSA-N', 'InChI': 'InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6-/m0/s1'}\n",
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"{'KEGG': {'C02209'}, 'MaizeCyc': {'CPD-12601'}, 'MetaCyc': {'CPD-12601'}, 'metanetx.chemical': {'MNXM7967'}, 'SMILE': 'OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O', 'InChIKey': 'WQZGKKKJIJFFOK-RWOPYEJCSA-N', 'InChI': 'InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m1/s1'}\n",
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"{'MetaCyc': {'CPD-15628'}, 'metanetx.chemical': {'MNXM7114'}, 'SMILE': 'OC[C@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O', 'InChIKey': 'WQZGKKKJIJFFOK-QZABAPFNSA-N', 'InChI': 'InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6-/m1/s1'}\n",
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"{'AraCyc': {'D-Hexoses'}, 'BrachyCyc': {'D-Hexoses'}, 'ChlamyCyc': {'D-Hexoses'}, 'CornCyc': {'D-Hexoses'}, 'MaizeCyc': {'D-Hexoses'}, 'MetaCyc': {'D-Hexoses'}, 'PoplarCyc': {'D-Hexoses'}, 'RiceCyc': {'D-Hexoses'}, 'SorghumCyc': {'D-Hexoses'}, 'SoyCyc': {'D-Hexoses'}, 'SMILE': 'OCC1OC(O)C(O)C(O)C1O', 'InChIKey': 'WQZGKKKJIJFFOK-UHFFFAOYSA-N', 'InChI': 'InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2'}\n",
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"{'AlgaGEM': {'S_L_45_Galactose_c'}, 'AraGEM': {'S_L_45_Galactose_c'}, 'DF_Athaliana': {'L-GALACTOSE'}, 'KEGG': {'C01825'}, 'MetaCyc': {'L-Galactopyranose', 'CPD-13428'}, 'TS_Athaliana': {'met933_p', 'met933_c'}, 'iRS1563': {'M_C01825_c'}, 'iRS1597': {'C01825_c'}, 'metanetx.chemical': {'MNXM4459', 'MNXM4637'}, 'SMILE': 'OC[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O', 'InChIKey': 'WQZGKKKJIJFFOK-DHVFOXMCSA-N', 'InChI': 'InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6?/m0/s1'}\n",
106+
"{'AlgaGEM': {'S_alpha_45_D_45_Galactose_c'}, 'AraCyc': {'ALPHA-D-GALACTOSE'}, 'AraGEM': {'S_alpha_45_D_45_Galactose_c'}, 'BrachyCyc': {'ALPHA-D-GALACTOSE'}, 'ChlamyCyc': {'ALPHA-D-GALACTOSE'}, 'CornCyc': {'ALPHA-D-GALACTOSE'}, 'DF_Athaliana': {'ALPHA-D-GALACTOSE'}, 'EcoCyc': {'ALPHA-D-GALACTOSE'}, 'KEGG': {'C00984'}, 'MaizeCyc': {'ALPHA-D-GALACTOSE'}, 'Maize_C4GEM': {'S_alpha_45_D_45_Galactose_c'}, 'MetaCyc': {'ALPHA-D-GALACTOSE'}, 'PlantCyc': {'ALPHA-D-GALACTOSE'}, 'PoplarCyc': {'ALPHA-D-GALACTOSE'}, 'RiceCyc': {'ALPHA-D-GALACTOSE'}, 'SorghumCyc': {'ALPHA-D-GALACTOSE'}, 'SoyCyc': {'ALPHA-D-GALACTOSE'}, 'TS_Athaliana': {'met121_c'}, 'iRS1563': {'M_C00984_c'}, 'iRS1597': {'C00984_c'}, 'SMILE': 'OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O', 'InChIKey': 'WQZGKKKJIJFFOK-PHYPRBDBSA-N', 'InChI': 'InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/s1'}\n",
107+
"{'KEGG': {'C00738'}, 'MetaCyc': {'Aldopyranoses'}, 'metanetx.chemical': {'MNXM146261', 'MNXM1274'}, 'SMILE': 'OCC1OC(O)C(O)C(O)C1O', 'InChIKey': 'WQZGKKKJIJFFOK-UHFFFAOYSA-N', 'InChI': 'InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2'}\n",
108+
"{'BiGG': {'all__D'}, 'BiGG1': {'all-D'}, 'BrachyCyc': {'ALLOSE'}, 'EcoCyc': {'ALLOSE'}, 'KEGG': {'C01487'}, 'MetaCyc': {'D-Allopyranose', 'CPD-15629', 'ALLOSE'}, 'iAF1260': {'all-D'}, 'iMA945': {'all-D'}, 'metanetx.chemical': {'MNXM1919', 'MNXM40570'}, 'SMILE': 'OC[C@H]1OC(O)[C@H](O)[C@H](O)[C@@H]1O', 'InChIKey': 'WQZGKKKJIJFFOK-IVMDWMLBSA-N', 'InChI': 'InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6?/m1/s1'}\n",
109+
"{'MetaCyc': {'CPD-15621'}, 'metanetx.chemical': {'MNXM41182'}, 'SMILE': 'OC[C@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O', 'InChIKey': 'WQZGKKKJIJFFOK-RXRWUWDJSA-N', 'InChI': 'InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6+/m1/s1'}\n",
110+
"{'AlgaGEM': {'S_alpha_45_D_45_Glucose_c', 'S_alpha_45_D_45_Glucose_p'}, 'AraCyc': {'ALPHA-GLUCOSE'}, 'AraGEM': {'S_alpha_45_D_45_Glucose_p', 'S_Glucose_c', 'S_Glucose_ext_b', 'S_Glucose_p', 'S_alpha_45_D_45_Glucose_c'}, 'BrachyCyc': {'ALPHA-GLUCOSE'}, 'ChlamyCyc': {'ALPHA-GLUCOSE'}, 'CornCyc': {'ALPHA-GLUCOSE'}, 'DF_Athaliana': {'ALPHA-GLUCOSE'}, 'EcoCyc': {'ALPHA-GLUCOSE'}, 'JP_Creinhardtii_MSB': {'M_glc_DASH_A_h', 'M_glc_DASH_A_c'}, 'KEGG': {'C00267'}, 'MaizeCyc': {'ALPHA-GLUCOSE'}, 'Maize_C4GEM': {'S_Glucose_p', 'S_alpha_45_D_45_Glucose_c', 'S_Glucose_c', 'S_alpha_45_D_45_Glucose_p'}, 'MetaCyc': {'ALPHA-GLUCOSE'}, 'PlantCyc': {'ALPHA-GLUCOSE'}, 'PoplarCyc': {'ALPHA-GLUCOSE'}, 'RiceCyc': {'ALPHA-GLUCOSE'}, 'SorghumCyc': {'ALPHA-GLUCOSE'}, 'SoyCyc': {'ALPHA-GLUCOSE'}, 'TS_Athaliana': {'met123_p', 'met123_m', 'met123_c', 'met123_r', 'met123_v'}, 'iRS1563': {'M_C00031_c', 'M_C00267_p', 'M_C00267_c'}, 'iRS1597': {'C00267_e', 'C00031_c', 'C00267_c', 'C00267_p'}, 'metanetx.chemical': {'MNXM99'}, 'SMILE': 'OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O', 'InChIKey': 'WQZGKKKJIJFFOK-DVKNGEFBSA-N', 'InChI': 'InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1'}\n",
111+
"{'AraCyc': {'Glucose'}, 'CornCyc': {'Glucose'}, 'MetaCyc': {'Glucose'}, 'PlantCyc': {'Glucose'}, 'PoplarCyc': {'Glucose'}, 'SoyCyc': {'Glucose'}, 'metanetx.chemical': {'MNXM7381'}, 'SMILE': 'OCC1OC(O)[C@H](O)[C@@H](O)[C@@H]1O', 'InChIKey': 'WQZGKKKJIJFFOK-UWWPDOAWSA-N', 'InChI': 'InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4+,5-,6?/m1/s1'}\n",
112+
"{'AraCyc': {'CPD-3607'}, 'BrachyCyc': {'CPD-3607'}, 'EcoCyc': {'CPD-3607'}, 'MetaCyc': {'CPD-3607'}, 'PlantCyc': {'CPD-3607'}, 'metanetx.chemical': {'MNXM18905'}, 'SMILE': 'OC[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@H]1O', 'InChIKey': 'WQZGKKKJIJFFOK-ZZWDRFIYSA-N', 'InChI': 'InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m0/s1'}\n",
113+
"{'MetaCyc': {'CPD-15624'}, 'metanetx.chemical': {'MNXM41423'}, 'SMILE': 'OC[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O', 'InChIKey': 'WQZGKKKJIJFFOK-BYIBVSMXSA-N', 'InChI': 'InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6+/m0/s1'}\n",
114+
"{'BrachyCyc': {'ALTROSE'}, 'EcoCyc': {'ALTROSE'}, 'KEGG': {'C06464'}, 'MetaCyc': {'ALTROSE', 'D-altropyranoses'}, 'metanetx.chemical': {'MNXM48393', 'MNXM17055'}, 'SMILE': 'OC[C@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O', 'InChIKey': 'WQZGKKKJIJFFOK-RSVSWTKNSA-N', 'InChI': 'InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5+,6?/m1/s1'}\n",
115+
"{'MetaCyc': {'CPD-15762'}, 'metanetx.chemical': {'MNXM491238'}, 'SMILE': 'OC[C@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O', 'InChIKey': 'WQZGKKKJIJFFOK-TVIMKVIFSA-N', 'InChI': 'InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5+,6+/m1/s1'}\n",
116+
"{'AraCyc': {'L-GALACTOSE'}, 'BrachyCyc': {'L-GALACTOSE'}, 'ChlamyCyc': {'L-GALACTOSE'}, 'CornCyc': {'L-GALACTOSE'}, 'EcoCyc': {'L-GALACTOSE'}, 'MaizeCyc': {'L-GALACTOSE'}, 'MetaCyc': {'L-GALACTOSE'}, 'PlantCyc': {'L-GALACTOSE'}, 'PoplarCyc': {'L-GALACTOSE'}, 'RiceCyc': {'L-GALACTOSE'}, 'SorghumCyc': {'L-GALACTOSE'}, 'SoyCyc': {'L-GALACTOSE'}, 'metanetx.chemical': {'MNXM7129'}, 'SMILE': 'OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O', 'InChIKey': 'WQZGKKKJIJFFOK-KGJVWPDLSA-N', 'InChI': 'InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m0/s1'}\n",
117+
"{'AlgaGEM': {'S_D_45_Galactose_c'}, 'AraGEM': {'S_D_45_Galactose_c'}, 'BiGG': {'gal'}, 'BiGG1': {'gal'}, 'DF_Athaliana': {'D-Galactose'}, 'JP_Creinhardtii_MSB': {'M_gal_c', 'M_gal_h', 'M_gal_n'}, 'KEGG': {'C00124'}, 'Maize_C4GEM': {'S_D_45_Galactose_c'}, 'MetaCyc': {'CPD-15590', 'D-galactopyranose'}, 'iAF1260': {'gal'}, 'iAG612': {'cbs_292'}, 'iAO358': {'cll_457', 'cll_197'}, 'iGT196': {'gal'}, 'iIN800': {'gal'}, 'iIT341': {'gal'}, 'iJR904': {'gal'}, 'iMA945': {'gal'}, 'iMEO21': {'gal'}, 'iMM904': {'gal'}, 'iND750': {'gal'}, 'iNJ661': {'gal'}, 'iPS189': {'gal'}, 'iRR1083': {'gal'}, 'iRS1563': {'M_C00124_c', 'M_C00124_p'}, 'iRS1597': {'C00124_c'}, 'iSO783': {'gal'}, 'iYO844': {'gal'}, 'metanetx.chemical': {'MNXM162496', 'MNXM390'}, 'SMILE': 'OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O', 'InChIKey': 'WQZGKKKJIJFFOK-SVZMEOIVSA-N', 'InChI': 'InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6?/m1/s1'}\n",
118+
"{'MetaCyc': {'CPD-15757'}, 'metanetx.chemical': {'MNXM491959'}, 'SMILE': 'OC[C@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O', 'InChIKey': 'WQZGKKKJIJFFOK-FDROIEKHSA-N', 'InChI': 'InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5+,6-/m1/s1'}\n",
119+
"{'MetaCyc': {'CPD-15759'}, 'metanetx.chemical': {'MNXM491967'}, 'SMILE': 'OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O', 'InChIKey': 'WQZGKKKJIJFFOK-QBFJYBIGSA-N', 'InChI': 'InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5+,6-/m1/s1'}\n"
120+
]
124121
}
125122
],
126123
"source": [
127-
"modelseed.find_compounds_by_inchi_key('WQZGKKKJIJFFOK-FPRJBGLDSA-N', False)"
124+
"for cpd in modelseed.find_compounds_by_inchi_key('WQZGKKKJIJFFOK-FPRJBGLDSG-K', True):\n",
125+
" print(cpd.annotation)"
128126
]
129127
},
130128
{

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