Skip to content

wasabi #330

Open
ANUGAMAGE wants to merge 7 commits intodevelopmentfrom
wasabi
Open

wasabi #330
ANUGAMAGE wants to merge 7 commits intodevelopmentfrom
wasabi

Conversation

@ANUGAMAGE
Copy link
Copy Markdown
Collaborator

@ANUGAMAGE ANUGAMAGE commented Oct 2, 2024

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.

@ANUGAMAGE ANUGAMAGE requested a review from Sulstice as a code owner October 2, 2024 07:48
@ANUGAMAGE
global_chem.py Updated
0d23c75 
Signed-off-by: Anuththara Gamage(Anu) <90089876+ANUGAMAGE@users.noreply.github.com>
@ANUGAMAGE
README.md Updated
8121d96 
Signed-off-by: Anuththara Gamage(Anu) <90089876+ANUGAMAGE@users.noreply.github.com>
@ANUGAMAGE
__init__.py Updated
9f2db1a 
Signed-off-by: Anuththara Gamage(Anu) <90089876+ANUGAMAGE@users.noreply.github.com>
@Sulstice Sulstice requested a review from Lyq322 October 3, 2024 15:37
Sulstice
Sulstice reviewed Oct 3, 2024
View reviewed changes
@ANUGAMAGE
Capitalized wasabi
32f11ab 
Signed-off-by: Anuththara Gamage(Anu) <90089876+ANUGAMAGE@users.noreply.github.com>
@ANUGAMAGE
converted names in to lowercase letters
b34104f 
Signed-off-by: Anuththara Gamage(Anu) <90089876+ANUGAMAGE@users.noreply.github.com>
@ANUGAMAGE
h removed
72b897f 
Signed-off-by: Anuththara Gamage(Anu) <90089876+ANUGAMAGE@users.noreply.github.com>
Lyq322
Lyq322 reviewed Nov 3, 2024
View reviewed changes
global_chem/global_chem/food/vegetables/wasabi/wasabi.py
#
# -----------------------------------

class wasabi(object):
Copy link
Copy Markdown
Collaborator

@Lyq322 Lyq322 Oct 21, 2024

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

Capitilize the class name wasabi

Suggested change
class wasabi(object):
class Wasabi(object):

global_chem/global_chem/food/vegetables/wasabi/wasabi.py

def __init__(self):

self.name = 'Wasabi'
Copy link
Copy Markdown
Collaborator

@Lyq322 Lyq322 Oct 21, 2024

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

Suggested change
self.name = 'Wasabi'
self.name = 'wasabi'

global_chem/global_chem/food/vegetables/wasabi/wasabi.py
Comment on lines +17 to +68
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',


}
Copy link
Copy Markdown
Collaborator

@Lyq322 Lyq322 Oct 21, 2024

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

Indent to match coding style.

Suggested change
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',
}

global_chem/global_chem/food/vegetables/wasabi/wasabi.py

'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',
Copy link
Copy Markdown
Collaborator

@Lyq322 Lyq322 Oct 21, 2024

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

All lower case to match coding style.

Suggested change
'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',

global_chem/global_chem/food/vegetables/wasabi/wasabi.py
'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',
Copy link
Copy Markdown
Collaborator

@Lyq322 Lyq322 Oct 21, 2024

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

The same smiles is in mango phenolic acids node under the name paracoumaric acid. Change to paracoumaric acid to keep names consistent.

Suggested change
'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',

global_chem/global_chem/food/vegetables/wasabi/wasabi.py
'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',
Copy link
Copy Markdown
Collaborator

@Lyq322 Lyq322 Oct 21, 2024

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

This SMILES gives an error when using rdkit MolFromSmiles. It's missing a ) somewhere.

Copy link
Copy Markdown
Collaborator Author

@ANUGAMAGE ANUGAMAGE Nov 8, 2024

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

@kalanakotawalagedara Go through above errors and correct them.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Reviewers

@Sulstice Sulstice Sulstice left review comments

@Lyq322 Lyq322 Lyq322 left review comments

Assignees

@kalanakotawalagedara kalanakotawalagedara

Labels

None yet

Projects

None yet

Milestone

No milestone

Development

Successfully merging this pull request may close these issues.

4 participants

@ANUGAMAGE @Sulstice @Lyq322 @kalanakotawalagedara