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Add Gin Chemicals to Node
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@Nickspizza001
Nickspizza001 committed Aug 27, 2023
1 parent 2601269 commit 91038f0
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12 changes: 12 additions & 0 deletions global_chem/global_chem/__init__.py
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from global_chem.food.color_additives.fda_list_five import FDAListFive
from global_chem.food.color_additives.fda_list_six import FDAListSix
from global_chem.food.color_additives.fda_list_seven import FDAListSeven
from global_chem.food.gin.gin import Gin


# Narcotics
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from global_chem.peptides.lanthipeptides import LanthiPeptides

# Polymers

from global_chem.materials.polymers.water_based_coatings import WaterBasedCoatings
from global_chem.materials.polymers.solvent_based_coatings import SolventBasedCoatings
from global_chem.materials.polymers.thermoplastics import Thermoplastics
from global_chem.materials.polymers.rubbers import Rubbers
from global_chem.materials.polymers.natural_fibers import Natural_Fibers
from global_chem.materials.polymers.fluoropolymers import FluoroPolymers
from global_chem.materials.polymers.silicones import Silicones


# Miscellaneous

from global_chem.miscellaneous.vitamins import Vitamins
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Empty file added global_chem/global_chem/food/gin/__init__.py
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111 changes: 111 additions & 0 deletions global_chem/global_chem/food/gin/gin.py
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#!/usr/bin/env python3
#
# GlobalChem - Gin
#
# -----------------------------------

class Gin(object):

def __init__(self):

self.name = 'gin'

@staticmethod
def get_smiles():

'''
Missing:
'verbeneen':
'I-phellandrene'
"t-ocimene"
"c-rose oxide"
"c-sabinene hydrate"
"l-4-terpine"
"terpenyl acetate"
"t-beta-caryophyllene"
"sesquiterpene ni"
"t-beta-farnesene"
"t-muurulol" OR "T-Muurolol"
'''



smiles = {
'alpha-pinene': "CC1=CCC2CC1C2(C)C",
'alpha-thujene': "CC1=CCC2(C1C2)C(C)C",
'camphene': "CC1(C2CCC(C2)C1=C)C",
'beta-pinene': "CC1(C2CCC(=C)C1C2)C",
"sabinene": "CC(C)C12CCC(=C)C1C2",
'delta-3-carene': 'CC1=CCC2C(C1)C2(C)C',
"beta-Myrcene": "CC(=CCCC(=C)C=C)C",
"alpha-terpinene": "CC1=CC=C(CC1)C(C)C",
"DL-limonene": "CC1=CCC(CC1)C(=C)C",
"beta-phellandrene": "CC(C)C1CCC(=C)C=C1",
"gamma-terpinene": "CC1=CCC(=CC1)C(C)C",
"p-cymene": "CC1=CC=C(C=C1)C(C)C",
"alpha-terpinolene": "CC1=CCC(=C(C)C)CC1",
"verbenyl ethyl ether": "CCOC1C=C(C2CC1C2(C)C)C",
"citronellal": "CC(CCC=C(C)C)CC=O",
"campholenal": "CC1=CC[C@H](C1(C)C)CC=O",
"camphor": "CC1(C2CCC1(C(=O)C2)C)C",
"linalool": "CC(=CCCC(C)(C=C)O)C",
"bornyl acetate": "CC(=O)O[C@@H]1C[C@@H]2CC[C@]1(C2(C)C)C",
"myrtenal": "CC1(C2CC=C(C1C2)C=O)C",
"alpha-terpineol": "CC1=CCC(CC1)C(C)(C)O",
"neryl acetate": "CC(=CCC/C(=C\COC(=O)C)/C)C",
"geranyl acetate": "CC(=CCC/C(=C/COC(=O)C)/C)C",

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@Sulstice

Sulstice Aug 28, 2023

Collaborator

need to prefix with an r
"cuminal": "CC(C)C1=CC=C(C=C1)C=O",
"beta-citronellol": "CC(CCC=C(C)C)CCO",
"myrtenol": "CC1(C2CC=C(C1C2)CO)C",
"nerol": "CC(=CCC/C(=C\CO)/C)C",
"t-carveol": "CC1=CC[C@H](C[C@@H]1O)C(=C)C",
"t-geraniol": "CC(=CCC/C(=C/CO)/C)C",
"alpha-cubebene": "C[C@@H]1CC[C@H]([C@H]2[C@]13[C@@H]2C(=CC3)C)C(C)C",
"alpha-copaene": "CC1=CCC2C3C1C2(CCC3C(C)C)C",
"beta-cubebene": "C[C@@H]1CC[C@H]([C@H]2[C@]13[C@@H]2C(=C)CC3)C(C)C",
"beta-elemene": "CC(=C)[C@@H]1CC[C@@]([C@@H](C1)C(=C)C)(C)C=C",
"gamma-elemene": "CC(=C1CC[C@@]([C@@H](C1)C(=C)C)(C)C=C)C",
"alpha-humulene": "C/C/1=C\CC(/C=C/C/C(=C/CC1)/C)(C)C",
"gamma-muurolene": "CC1=C[C@@H]2[C@H](CC1)C(=C)CC[C@H]2C(C)C",
"germacrene D": "C/C/1=C\CCC(=C)/C=C/[C@@H](CC1)C(C)C",
"alpha-selinene": "CC1=CCC[C@]2([C@H]1C[C@@H](CC2)C(=C)C)C",
"alpha-muurolene": "CC1=C[C@@H]2[C@H](CC1)C(=CC[C@H]2C(C)C)C",
"delta-cadinene": "CC1=C[C@H]2[C@@H](CCC(=C2CC1)C)C(C)C",
"gamma-cadinene": "CC1=C[C@H]2[C@H](CC1)C(=C)CC[C@@H]2C(C)C",
"cadina-1,4-diene": "C[C@H]1CCC(C2C1=CCC(=C2)C)C(C)C",
"germacrene B": "C/C/1=C\CC/C(=C/CC(=C(C)C)CC1)/C",
"alpha-calacorene": "CC1=CC[C@H](C2=C1C=CC(=C2)C)C(C)C",
"caryophyllene oxide": "C[C@@]12CC[C@@H]3[C@H](CC3(C)C)C(=C)CC[C@H]1O2",
"torreyol": "CC1=C[C@H]2[C@@H](CC[C@@]([C@H]2CC1)(C)O)C(C)C",
"elemol": "CC(=C)[C@@H]1C[C@@H](CC[C@@]1(C)C=C)C(C)(C)O",
"spathulenol": "C[C@@]1(CC[C@@H]2[C@@H]1[C@H]3[C@H](C3(C)C)CCC2=C)O",
"t-cadinol": "CC1=C[C@H]2[C@@H](CC[C@]([C@@H]2CC1)(C)O)C(C)C",
"eudesmol": "C[C@@H]1CCC[C@]2([C@H]1C[C@@H](CC2)C(C)(C)O)C",
"alpha-cadinol": "CC1=C[C@H]2[C@@H](CC[C@@]([C@@H]2CC1)(C)O)C(C)C",
"nonanal": "CCCCCCCCC=O",
"benzaldehyde": "C1=CC=C(C=C1)C=O",
"2-undecanone": "CCCCCCCCCC(=O)C",
"z-citral": "CC(=CCC/C(=C/C=O)/C)C",
"Carvone": "CC1=CCC(CC1=O)C(=C)C",
"Verbenone": "CC1=CC(=O)C2CC1C2(C)C",
"trans-pinocarveol": "CC1([C@@H]2C[C@H]1C(=C)[C@H](C2)O)C",
"hexanal": "CCCCCC=O",
"heptanal": "CCCCCCC=O",
"dehydrosabinene": "CC(C)C12CC1C(=C)C=C2",
"limonene": "CC1=CCC(CC1)C(=C)C",
"bicycloelemene": "CC(=C)[C@H]1[C@H]2[C@H](C2(C)C)CC[C@@]1(C)C=C",


}

return smiles

@staticmethod
def get_smarts():

smarts = {

}

return smarts
4 changes: 3 additions & 1 deletion global_chem/global_chem/global_chem.py
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Expand Up @@ -110,6 +110,7 @@
from global_chem.food.color_additives.fda_list_five import FDAListFive
from global_chem.food.color_additives.fda_list_six import FDAListSix
from global_chem.food.color_additives.fda_list_seven import FDAListSeven
from global_chem.food.gin.gin import Gin

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@Sulstice

Sulstice Aug 28, 2023

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This should have it's own category of Alcohol.



Expand Down Expand Up @@ -511,7 +512,8 @@ class GlobalChem(object):
"rubbers": Rubbers, # Vedant Menkudale
"natural_fibers" : Natural_Fibers, # Vedant Menkudale
'flouropolymers': FluoroPolymers, # Vedant Menkudale
"silicones" : Silicones # Vedant Menkudale
"silicones" : Silicones, # Vedant Menkudale
"gin": Gin # Damilola Bodun & Suliman Shariff
}

__INCOMPLETE_NODES = {
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