diff --git a/global_chem/global_chem/__init__.py b/global_chem/global_chem/__init__.py index 1287ff02..76262a7a 100644 --- a/global_chem/global_chem/__init__.py +++ b/global_chem/global_chem/__init__.py @@ -92,6 +92,7 @@ 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 # Narcotics @@ -127,6 +128,17 @@ 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 diff --git a/global_chem/global_chem/food/gin/__init__.py b/global_chem/global_chem/food/gin/__init__.py new file mode 100644 index 00000000..e69de29b diff --git a/global_chem/global_chem/food/gin/gin.py b/global_chem/global_chem/food/gin/gin.py new file mode 100644 index 00000000..065152e3 --- /dev/null +++ b/global_chem/global_chem/food/gin/gin.py @@ -0,0 +1,111 @@ +#!/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", + "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 \ No newline at end of file diff --git a/global_chem/global_chem/global_chem.py b/global_chem/global_chem/global_chem.py index 4abf6d44..f0efb9c5 100644 --- a/global_chem/global_chem/global_chem.py +++ b/global_chem/global_chem/global_chem.py @@ -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 @@ -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 = {