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wasabi #330
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wasabi #330
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Signed-off-by: Anuththara Gamage(Anu) <90089876+ANUGAMAGE@users.noreply.github.com>
Signed-off-by: Anuththara Gamage(Anu) <90089876+ANUGAMAGE@users.noreply.github.com>
Signed-off-by: Anuththara Gamage(Anu) <90089876+ANUGAMAGE@users.noreply.github.com>
Signed-off-by: Anuththara Gamage(Anu) <90089876+ANUGAMAGE@users.noreply.github.com>
Signed-off-by: Anuththara Gamage(Anu) <90089876+ANUGAMAGE@users.noreply.github.com>
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class wasabi(object): |
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Capitilize the class name wasabi
class wasabi(object): | |
class Wasabi(object): |
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def __init__(self): | ||
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self.name = 'Wasabi' |
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self.name = 'Wasabi' | |
self.name = 'wasabi' |
smiles = { | ||
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'6-O-caffeoylsucrose': r'C1=CC(=C(C=C1/C=C/C(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O', | ||
'6-O-feruloylsucrose': r'COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O', | ||
'ferulic Acid': r'COC1=C(C=CC(=C1)/C=C/C(=O)O)O', | ||
'6-methylsulfinyl-hexyl glucosinolate': 'CS(=O)CCCCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O', | ||
'isovitexin 4-O-glucoside': 'C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O', | ||
'luteolin 7,3’-diglucoside': 'C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O', | ||
'kaempferol 3-O-rutinoside': 'C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O', | ||
'allyl isothiocyanate': 'C=CCN=C=S', | ||
'6-methylsulfinylhexyl isothiocyanate': 'CS(=O)CCCCCCN=C=S', | ||
'caffeic acid': r'C1=CC(=C(C=C1/C=C/C(=O)O)O)O', | ||
'1,2’-di-O-trans-sinapoyl gentiobiose' : r'O=C(O[C@@H]1[C@@H](O[H])[C@H](O[H])[C@@H](O[H])[C@H](CO[C@H]2[C@H](OC(/C=C/C3=CC(O[H])=C(O[H])C(O[H])=C3)=O)[C@@H](O[H])[C@H](O[H])[C@@H](CO[H])O2)O1)/C=C/C4=CC(O[H])=C(O[H])C(O[H])=C4', | ||
'apigenin 8-C-glucoside': 'C[Si](C (C)OCC1C(C(C(C(O1)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C', | ||
'p-coumaric acid': r'C1=CC(=CC=C1/C=C/C(=O)O)O', | ||
'n-butyl isothiocyanate': 'CCCCN=C=S', | ||
'3-butenyl isothiocyanate': 'C=CCCN=C=S', | ||
'4-pentenyl isothiocyanate': 'C=CCCCN=C=S', | ||
'5-hexenyl isothiocyanate': ' C=CCCCCN=C=S', | ||
'beta-Phenylethylisothiocyanate': 'C1=CC=C(C=C1)CCN=C=S', | ||
'7-methylthioheptyl isothiocyanate': 'CSCCCCCCCN=C=S', | ||
'5-methylsulfinylpentyl isothiocyanate': 'CS(=O)CCCCCN=C=S', | ||
'7-methylsulfinylheptyl isothiocyanate': 'CS(=O)CCCCCCCN=C=S', | ||
'palmitic acid': 'CCCCCCCCCCCCCCCC(=O)O', | ||
'linolenic acid': r'CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O', | ||
'oleic acid': r'CCCCCCCC/C=C\CCCCCCCC(=O)O', | ||
'sinapinic acid': r'COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O', | ||
'3,4-dimethoxy-trans-cinnamic acid': r'COC1=C(C=C(C=C1)/C=C/C(=O)O)OC', | ||
'sinigrin,2-propenyl glucosinolate': r'OC1C(O)C(CO)OC(S/C(CC=C)=N/OS(=O)(O)=O)C1O', | ||
'1-methylethyl glucisinolate': r'OC1C(O)C(CO)OC(S/C(C(C)C)=N/OS(=O)(O)=O)C1O', | ||
'glucpalyssin,5-methylsylfinylpentyl glucosinolate': r'OC1C(O)C(CO)OC(S/C(CCCCCS(C)=O)=N/OS(=O)(O)=O)C1O', | ||
'gluconapin,3-butenyl glucosinolate': r'OC1C(O)C(CO)OC(S/C(CCC=C)=N/OS(=O)(O)=O)C1O', | ||
'glucochlearin 1-methylpropyl glucosinolate': r'OC1C(O)C(CO)OC(S/C(C(C)CC)=N/OS(=O)(O)=O)C1O', | ||
'glucohesperin, 6-methylsylfinylhexyl glucosinolate': r'OC1C(O)C(CO)OC(S/C(CCCCCCS(C)=O)=N/OS(=O)(O)=O)C1O', | ||
'glucoibarin 7-methylsylfinylheptyl glucosinolate': r'OC1C(O)C(CO)OC(S/C(CCCCCCCS(C)=O)=N/OS(=O)(O)=O)C1O', | ||
'glucobrassicanapin, 4-pentenyl glucosinolate': r'OC1C(O)C(CO)OC(S/C(CCCC=C)=N/OS(=O)(O)=O)C1O', | ||
'5-hexenyl glucosinolate': r'OC1C(O)C(CO)OC(S/C(CCCCC=C)=N/OS(=O)(O)=O)C1O', | ||
'4-methoxyglucobrassicin,4-methoxy-3-indolylmethyl glucosinolate': r'OC1C(O)C(CO)OC(S/C(CC2=CNC3=CC=CC(OC)=C23)=N/OS(=O)(O)=O)C1O', | ||
'neoglucobrassicin 1-methoxy-3indolylmethyl glucosinolate': r'OC1C(O)C(CO)OC(S/C(CC2=CN(OC)C3=CC=CC=C23)=N/OS(=O)(O)=O)C1O', | ||
'1-(3’’,4’’-dihydroxy-5’’-methoxy)-O-trans-cinnamoyl gentiobiose': r'O=C(/C=C/C1=CC(OC)=C(O)C(O)=C1)OC2OC(COC3C(O)C(O)C(O)C(CO)O3)C(O)C(O)C2O', | ||
'1,2’-di-(3’’,4’’-dihydroxy-5’’-methoxy)-O-trans-cinnamoyl gentiobiose': r'O=C(/C=C/C1=CC(OC)=C(O)C(O)=C1)OC2OC(COC3C(OC(/C=C/C4=CC(OC)=C(O)C(O)=C4)=O)C(O)C(O)C(CO)O3)C(O)C(O)C2O', | ||
'1-(3’’,4’’-dihydroxy-5’’-methoxy)-O-trans-cinnamoyl-2’-trans-sinapoyl gentiobiose': r'O=C(/C=C/C1=CC(OC)=C(O)C(O)=C1)OC2OC(COC3C(OC(/C=C/C4=CC(OC)=C(O)C(OC)=C4)=O)C(O)C(O)C(CO)O3)C(O)C(O)C2O', | ||
'1-O-trans-caffeoyl-2’-O-trans-sinapoyl gentiobiose': r'O=C(/C=C/C1=CC=C(O)C(O)=C1)OC2OC(COC3C(OC(/C=C/C4=CC(OC)=C(O)C(OC)=C4)=O)C(O)C(O)C(CO)O3)C(O)C(O)C2O', | ||
'1,2’-di-O-trans-sinapoyl gentiobiose': r'O=C(/C=C/C1=CC(OC)=C(O)C(OC)=C1)OC2OC(COC3C(OC(/C=C/C4=CC(OC)=C(O)C(OC)=C4)=O)C(O)C(O)C(CO)O3)C(O)C(O)C2O', | ||
'1-O-trans-feruoyl-2’O-trans-sinapoyl gentiobiose': r'O=C(/C=C/C1=CC(OC)=C(O)C(OC)=C1)OC2OC(COC3C(OC(/C=C/C4=CC(OC)=C(O)C=C4)=O)C(O)C(O)C(CO)O3)C(O)C(O)C2O', | ||
'isosaponarin': 'OCC1C(O)C(O)C(O)C(C(C(O)=C2)=C(O)C3=C2OC(C4=CC=C(OC5OC(O)C(O)C(O)C5CO)C=C4)=CC3=O)O1', | ||
'isovitexin': 'OCC1C(O)C(O)C(O)C(C(C(O)=C2)=C(O)C3=C2OC(C4=CC=C(O)C=C4)=CC3=O)O1', | ||
'isoorientin': 'OCC1C(O)C(O)C(O)C(C(C(O)=C2)=C(O)C3=C2OC(C4=CC=C(O)C(O)=C4)=CC3=O)O1', | ||
'7-O-trans-sinapoylisovitexin-4’-O-β-D-glucopyranoside': r'OCC1C(O)C(O)C(O)C(C(C(OC(/C=C/C2=CC(OC)=C(O)C(OC)=C2)=C)=C3)=C(O)C4=C3OC(C5=CC=C(OC6OC(O)C(O)C(O)C6CO)C=C5)=CC4=O)O1', | ||
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} |
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Indent to match coding style.
smiles = { | |
'6-O-caffeoylsucrose': r'C1=CC(=C(C=C1/C=C/C(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O', | |
'6-O-feruloylsucrose': r'COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O', | |
'ferulic Acid': r'COC1=C(C=CC(=C1)/C=C/C(=O)O)O', | |
'6-methylsulfinyl-hexyl glucosinolate': 'CS(=O)CCCCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O', | |
'isovitexin 4-O-glucoside': 'C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O', | |
'luteolin 7,3’-diglucoside': 'C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O', | |
'kaempferol 3-O-rutinoside': 'C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O', | |
'allyl isothiocyanate': 'C=CCN=C=S', | |
'6-methylsulfinylhexyl isothiocyanate': 'CS(=O)CCCCCCN=C=S', | |
'caffeic acid': r'C1=CC(=C(C=C1/C=C/C(=O)O)O)O', | |
'1,2’-di-O-trans-sinapoyl gentiobiose' : r'O=C(O[C@@H]1[C@@H](O[H])[C@H](O[H])[C@@H](O[H])[C@H](CO[C@H]2[C@H](OC(/C=C/C3=CC(O[H])=C(O[H])C(O[H])=C3)=O)[C@@H](O[H])[C@H](O[H])[C@@H](CO[H])O2)O1)/C=C/C4=CC(O[H])=C(O[H])C(O[H])=C4', | |
'apigenin 8-C-glucoside': 'C[Si](C (C)OCC1C(C(C(C(O1)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C', | |
'p-coumaric acid': r'C1=CC(=CC=C1/C=C/C(=O)O)O', | |
'n-butyl isothiocyanate': 'CCCCN=C=S', | |
'3-butenyl isothiocyanate': 'C=CCCN=C=S', | |
'4-pentenyl isothiocyanate': 'C=CCCCN=C=S', | |
'5-hexenyl isothiocyanate': ' C=CCCCCN=C=S', | |
'beta-Phenylethylisothiocyanate': 'C1=CC=C(C=C1)CCN=C=S', | |
'7-methylthioheptyl isothiocyanate': 'CSCCCCCCCN=C=S', | |
'5-methylsulfinylpentyl isothiocyanate': 'CS(=O)CCCCCN=C=S', | |
'7-methylsulfinylheptyl isothiocyanate': 'CS(=O)CCCCCCCN=C=S', | |
'palmitic acid': 'CCCCCCCCCCCCCCCC(=O)O', | |
'linolenic acid': r'CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O', | |
'oleic acid': r'CCCCCCCC/C=C\CCCCCCCC(=O)O', | |
'sinapinic acid': r'COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O', | |
'3,4-dimethoxy-trans-cinnamic acid': r'COC1=C(C=C(C=C1)/C=C/C(=O)O)OC', | |
'sinigrin,2-propenyl glucosinolate': r'OC1C(O)C(CO)OC(S/C(CC=C)=N/OS(=O)(O)=O)C1O', | |
'1-methylethyl glucisinolate': r'OC1C(O)C(CO)OC(S/C(C(C)C)=N/OS(=O)(O)=O)C1O', | |
'glucpalyssin,5-methylsylfinylpentyl glucosinolate': r'OC1C(O)C(CO)OC(S/C(CCCCCS(C)=O)=N/OS(=O)(O)=O)C1O', | |
'gluconapin,3-butenyl glucosinolate': r'OC1C(O)C(CO)OC(S/C(CCC=C)=N/OS(=O)(O)=O)C1O', | |
'glucochlearin 1-methylpropyl glucosinolate': r'OC1C(O)C(CO)OC(S/C(C(C)CC)=N/OS(=O)(O)=O)C1O', | |
'glucohesperin, 6-methylsylfinylhexyl glucosinolate': r'OC1C(O)C(CO)OC(S/C(CCCCCCS(C)=O)=N/OS(=O)(O)=O)C1O', | |
'glucoibarin 7-methylsylfinylheptyl glucosinolate': r'OC1C(O)C(CO)OC(S/C(CCCCCCCS(C)=O)=N/OS(=O)(O)=O)C1O', | |
'glucobrassicanapin, 4-pentenyl glucosinolate': r'OC1C(O)C(CO)OC(S/C(CCCC=C)=N/OS(=O)(O)=O)C1O', | |
'5-hexenyl glucosinolate': r'OC1C(O)C(CO)OC(S/C(CCCCC=C)=N/OS(=O)(O)=O)C1O', | |
'4-methoxyglucobrassicin,4-methoxy-3-indolylmethyl glucosinolate': r'OC1C(O)C(CO)OC(S/C(CC2=CNC3=CC=CC(OC)=C23)=N/OS(=O)(O)=O)C1O', | |
'neoglucobrassicin 1-methoxy-3indolylmethyl glucosinolate': r'OC1C(O)C(CO)OC(S/C(CC2=CN(OC)C3=CC=CC=C23)=N/OS(=O)(O)=O)C1O', | |
'1-(3’’,4’’-dihydroxy-5’’-methoxy)-O-trans-cinnamoyl gentiobiose': r'O=C(/C=C/C1=CC(OC)=C(O)C(O)=C1)OC2OC(COC3C(O)C(O)C(O)C(CO)O3)C(O)C(O)C2O', | |
'1,2’-di-(3’’,4’’-dihydroxy-5’’-methoxy)-O-trans-cinnamoyl gentiobiose': r'O=C(/C=C/C1=CC(OC)=C(O)C(O)=C1)OC2OC(COC3C(OC(/C=C/C4=CC(OC)=C(O)C(O)=C4)=O)C(O)C(O)C(CO)O3)C(O)C(O)C2O', | |
'1-(3’’,4’’-dihydroxy-5’’-methoxy)-O-trans-cinnamoyl-2’-trans-sinapoyl gentiobiose': r'O=C(/C=C/C1=CC(OC)=C(O)C(O)=C1)OC2OC(COC3C(OC(/C=C/C4=CC(OC)=C(O)C(OC)=C4)=O)C(O)C(O)C(CO)O3)C(O)C(O)C2O', | |
'1-O-trans-caffeoyl-2’-O-trans-sinapoyl gentiobiose': r'O=C(/C=C/C1=CC=C(O)C(O)=C1)OC2OC(COC3C(OC(/C=C/C4=CC(OC)=C(O)C(OC)=C4)=O)C(O)C(O)C(CO)O3)C(O)C(O)C2O', | |
'1,2’-di-O-trans-sinapoyl gentiobiose': r'O=C(/C=C/C1=CC(OC)=C(O)C(OC)=C1)OC2OC(COC3C(OC(/C=C/C4=CC(OC)=C(O)C(OC)=C4)=O)C(O)C(O)C(CO)O3)C(O)C(O)C2O', | |
'1-O-trans-feruoyl-2’O-trans-sinapoyl gentiobiose': r'O=C(/C=C/C1=CC(OC)=C(O)C(OC)=C1)OC2OC(COC3C(OC(/C=C/C4=CC(OC)=C(O)C=C4)=O)C(O)C(O)C(CO)O3)C(O)C(O)C2O', | |
'isosaponarin': 'OCC1C(O)C(O)C(O)C(C(C(O)=C2)=C(O)C3=C2OC(C4=CC=C(OC5OC(O)C(O)C(O)C5CO)C=C4)=CC3=O)O1', | |
'isovitexin': 'OCC1C(O)C(O)C(O)C(C(C(O)=C2)=C(O)C3=C2OC(C4=CC=C(O)C=C4)=CC3=O)O1', | |
'isoorientin': 'OCC1C(O)C(O)C(O)C(C(C(O)=C2)=C(O)C3=C2OC(C4=CC=C(O)C(O)=C4)=CC3=O)O1', | |
'7-O-trans-sinapoylisovitexin-4’-O-β-D-glucopyranoside': r'OCC1C(O)C(O)C(O)C(C(C(OC(/C=C/C2=CC(OC)=C(O)C(OC)=C2)=C)=C3)=C(O)C4=C3OC(C5=CC=C(OC6OC(O)C(O)C(O)C6CO)C=C5)=CC4=O)O1', | |
} | |
smiles = { | |
'6-O-caffeoylsucrose': r'C1=CC(=C(C=C1/C=C/C(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O', | |
'6-O-feruloylsucrose': r'COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O', | |
'ferulic Acid': r'COC1=C(C=CC(=C1)/C=C/C(=O)O)O', | |
'6-methylsulfinyl-hexyl glucosinolate': 'CS(=O)CCCCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O', | |
'isovitexin 4-O-glucoside': 'C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O', | |
'luteolin 7,3’-diglucoside': 'C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O', | |
'kaempferol 3-O-rutinoside': 'C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O', | |
'allyl isothiocyanate': 'C=CCN=C=S', | |
'6-methylsulfinylhexyl isothiocyanate': 'CS(=O)CCCCCCN=C=S', | |
'caffeic acid': r'C1=CC(=C(C=C1/C=C/C(=O)O)O)O', | |
'1,2’-di-O-trans-sinapoyl gentiobiose' : r'O=C(O[C@@H]1[C@@H](O[H])[C@H](O[H])[C@@H](O[H])[C@H](CO[C@H]2[C@H](OC(/C=C/C3=CC(O[H])=C(O[H])C(O[H])=C3)=O)[C@@H](O[H])[C@H](O[H])[C@@H](CO[H])O2)O1)/C=C/C4=CC(O[H])=C(O[H])C(O[H])=C4', | |
'apigenin 8-C-glucoside': 'C[Si](C (C)OCC1C(C(C(C(O1)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C', | |
'p-coumaric acid': r'C1=CC(=CC=C1/C=C/C(=O)O)O', | |
'n-butyl isothiocyanate': 'CCCCN=C=S', | |
'3-butenyl isothiocyanate': 'C=CCCN=C=S', | |
'4-pentenyl isothiocyanate': 'C=CCCCN=C=S', | |
'5-hexenyl isothiocyanate': ' C=CCCCCN=C=S', | |
'beta-Phenylethylisothiocyanate': 'C1=CC=C(C=C1)CCN=C=S', | |
'7-methylthioheptyl isothiocyanate': 'CSCCCCCCCN=C=S', | |
'5-methylsulfinylpentyl isothiocyanate': 'CS(=O)CCCCCN=C=S', | |
'7-methylsulfinylheptyl isothiocyanate': 'CS(=O)CCCCCCCN=C=S', | |
'palmitic acid': 'CCCCCCCCCCCCCCCC(=O)O', | |
'linolenic acid': r'CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O', | |
'oleic acid': r'CCCCCCCC/C=C\CCCCCCCC(=O)O', | |
'sinapinic acid': r'COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O', | |
'3,4-dimethoxy-trans-cinnamic acid': r'COC1=C(C=C(C=C1)/C=C/C(=O)O)OC', | |
'sinigrin,2-propenyl glucosinolate': r'OC1C(O)C(CO)OC(S/C(CC=C)=N/OS(=O)(O)=O)C1O', | |
'1-methylethyl glucisinolate': r'OC1C(O)C(CO)OC(S/C(C(C)C)=N/OS(=O)(O)=O)C1O', | |
'glucpalyssin,5-methylsylfinylpentyl glucosinolate': r'OC1C(O)C(CO)OC(S/C(CCCCCS(C)=O)=N/OS(=O)(O)=O)C1O', | |
'gluconapin,3-butenyl glucosinolate': r'OC1C(O)C(CO)OC(S/C(CCC=C)=N/OS(=O)(O)=O)C1O', | |
'glucochlearin 1-methylpropyl glucosinolate': r'OC1C(O)C(CO)OC(S/C(C(C)CC)=N/OS(=O)(O)=O)C1O', | |
'glucohesperin, 6-methylsylfinylhexyl glucosinolate': r'OC1C(O)C(CO)OC(S/C(CCCCCCS(C)=O)=N/OS(=O)(O)=O)C1O', | |
'glucoibarin 7-methylsylfinylheptyl glucosinolate': r'OC1C(O)C(CO)OC(S/C(CCCCCCCS(C)=O)=N/OS(=O)(O)=O)C1O', | |
'glucobrassicanapin, 4-pentenyl glucosinolate': r'OC1C(O)C(CO)OC(S/C(CCCC=C)=N/OS(=O)(O)=O)C1O', | |
'5-hexenyl glucosinolate': r'OC1C(O)C(CO)OC(S/C(CCCCC=C)=N/OS(=O)(O)=O)C1O', | |
'4-methoxyglucobrassicin,4-methoxy-3-indolylmethyl glucosinolate': r'OC1C(O)C(CO)OC(S/C(CC2=CNC3=CC=CC(OC)=C23)=N/OS(=O)(O)=O)C1O', | |
'neoglucobrassicin 1-methoxy-3indolylmethyl glucosinolate': r'OC1C(O)C(CO)OC(S/C(CC2=CN(OC)C3=CC=CC=C23)=N/OS(=O)(O)=O)C1O', | |
'1-(3’’,4’’-dihydroxy-5’’-methoxy)-O-trans-cinnamoyl gentiobiose': r'O=C(/C=C/C1=CC(OC)=C(O)C(O)=C1)OC2OC(COC3C(O)C(O)C(O)C(CO)O3)C(O)C(O)C2O', | |
'1,2’-di-(3’’,4’’-dihydroxy-5’’-methoxy)-O-trans-cinnamoyl gentiobiose': r'O=C(/C=C/C1=CC(OC)=C(O)C(O)=C1)OC2OC(COC3C(OC(/C=C/C4=CC(OC)=C(O)C(O)=C4)=O)C(O)C(O)C(CO)O3)C(O)C(O)C2O', | |
'1-(3’’,4’’-dihydroxy-5’’-methoxy)-O-trans-cinnamoyl-2’-trans-sinapoyl gentiobiose': r'O=C(/C=C/C1=CC(OC)=C(O)C(O)=C1)OC2OC(COC3C(OC(/C=C/C4=CC(OC)=C(O)C(OC)=C4)=O)C(O)C(O)C(CO)O3)C(O)C(O)C2O', | |
'1-O-trans-caffeoyl-2’-O-trans-sinapoyl gentiobiose': r'O=C(/C=C/C1=CC=C(O)C(O)=C1)OC2OC(COC3C(OC(/C=C/C4=CC(OC)=C(O)C(OC)=C4)=O)C(O)C(O)C(CO)O3)C(O)C(O)C2O', | |
'1,2’-di-O-trans-sinapoyl gentiobiose': r'O=C(/C=C/C1=CC(OC)=C(O)C(OC)=C1)OC2OC(COC3C(OC(/C=C/C4=CC(OC)=C(O)C(OC)=C4)=O)C(O)C(O)C(CO)O3)C(O)C(O)C2O', | |
'1-O-trans-feruoyl-2’O-trans-sinapoyl gentiobiose': r'O=C(/C=C/C1=CC(OC)=C(O)C(OC)=C1)OC2OC(COC3C(OC(/C=C/C4=CC(OC)=C(O)C=C4)=O)C(O)C(O)C(CO)O3)C(O)C(O)C2O', | |
'isosaponarin': 'OCC1C(O)C(O)C(O)C(C(C(O)=C2)=C(O)C3=C2OC(C4=CC=C(OC5OC(O)C(O)C(O)C5CO)C=C4)=CC3=O)O1', | |
'isovitexin': 'OCC1C(O)C(O)C(O)C(C(C(O)=C2)=C(O)C3=C2OC(C4=CC=C(O)C=C4)=CC3=O)O1', | |
'isoorientin': 'OCC1C(O)C(O)C(O)C(C(C(O)=C2)=C(O)C3=C2OC(C4=CC=C(O)C(O)=C4)=CC3=O)O1', | |
'7-O-trans-sinapoylisovitexin-4’-O-β-D-glucopyranoside': r'OCC1C(O)C(O)C(O)C(C(C(OC(/C=C/C2=CC(OC)=C(O)C(OC)=C2)=C)=C3)=C(O)C4=C3OC(C5=CC=C(OC6OC(O)C(O)C(O)C6CO)C=C5)=CC4=O)O1', | |
} |
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'6-O-caffeoylsucrose': r'C1=CC(=C(C=C1/C=C/C(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O', | ||
'6-O-feruloylsucrose': r'COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O', | ||
'ferulic Acid': r'COC1=C(C=CC(=C1)/C=C/C(=O)O)O', |
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All lower case to match coding style.
'ferulic Acid': r'COC1=C(C=CC(=C1)/C=C/C(=O)O)O', | |
'ferulic acid': r'COC1=C(C=CC(=C1)/C=C/C(=O)O)O', |
'caffeic acid': r'C1=CC(=C(C=C1/C=C/C(=O)O)O)O', | ||
'1,2’-di-O-trans-sinapoyl gentiobiose' : r'O=C(O[C@@H]1[C@@H](O[H])[C@H](O[H])[C@@H](O[H])[C@H](CO[C@H]2[C@H](OC(/C=C/C3=CC(O[H])=C(O[H])C(O[H])=C3)=O)[C@@H](O[H])[C@H](O[H])[C@@H](CO[H])O2)O1)/C=C/C4=CC(O[H])=C(O[H])C(O[H])=C4', | ||
'apigenin 8-C-glucoside': 'C[Si](C (C)OCC1C(C(C(C(O1)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C', | ||
'p-coumaric acid': r'C1=CC(=CC=C1/C=C/C(=O)O)O', |
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The same smiles is in mango phenolic acids node under the name paracoumaric acid. Change to paracoumaric acid to keep names consistent.
'p-coumaric acid': r'C1=CC(=CC=C1/C=C/C(=O)O)O', | |
'paracoumaric acid': r'C1=CC(=CC=C1/C=C/C(=O)O)O', |
'6-methylsulfinylhexyl isothiocyanate': 'CS(=O)CCCCCCN=C=S', | ||
'caffeic acid': r'C1=CC(=C(C=C1/C=C/C(=O)O)O)O', | ||
'1,2’-di-O-trans-sinapoyl gentiobiose' : r'O=C(O[C@@H]1[C@@H](O[H])[C@H](O[H])[C@@H](O[H])[C@H](CO[C@H]2[C@H](OC(/C=C/C3=CC(O[H])=C(O[H])C(O[H])=C3)=O)[C@@H](O[H])[C@H](O[H])[C@@H](CO[H])O2)O1)/C=C/C4=CC(O[H])=C(O[H])C(O[H])=C4', | ||
'apigenin 8-C-glucoside': 'C[Si](C (C)OCC1C(C(C(C(O1)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C', |
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This SMILES gives an error when using rdkit MolFromSmiles. It's missing a ) somewhere.
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@kalanakotawalagedara Go through above errors and correct them.
Wasabi is the spicy horseradish condiment from Japan that's best known as an accompaniment for sushi, sashimi, Japanese noodle dishes (like udon), and more.