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Benzimadazole opoids #324

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benzimidazole_opioids(nitazenes) was added to the knowledge graph
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modified
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double checked and errors were fixed
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__init__.py updated
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global_chem.py Updated
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README.md updated
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Merge branch 'development' into Benzimadazole-Opoids-Anu
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3 changes: 2 additions & 1 deletion global_chem/README.md
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Expand Up @@ -178,6 +178,7 @@ Please follow the node contribution guidelines if you would like to elect your o
'thai_ginger_phenolics': ThaiGingerPhenolics, # Katukoliya Gamage Anuththara Samadhi & Suliman Sharif
'thai_ginger_polysaccharides': ThaiGingerPolysaccharides, # Katukoliya Gamage Anuththara Samadhi & Suliman Sharif
'thai_ginger_terpenoids': ThaiGingerTerpenoids # Katukoliya Gamage Anuththara Samadhi & Suliman Sharif
'psychoactive_chemicals': BenzimidazoleOpioids, # Katukoliya Gamage Anuththara Samadhi & Suliman Sharif
```

| Chemical List | # of Entries | References |
Expand Down Expand Up @@ -243,7 +244,7 @@ Please follow the node contribution guidelines if you would like to elect your o
| Thai Ginger Phenolics | 14 | Wang, Si-Yu, et al. “Kaempferia Galanga L.: Progresses in Phytochemistry, Pharmacology, Toxicology and Ethnomedicinal Uses.” Frontiers in Pharmacology, vol. 12, 2021. |
| Thai Ginger Polysaccharides | 9 | Wang, Si-Yu, et al. “Kaempferia Galanga L.: Progresses in Phytochemistry, Pharmacology, Toxicology and Ethnomedicinal Uses.” Frontiers in Pharmacology, vol. 12, 2021. |
| Thai Ginger Terpenoids | 26 | Wang, Si-Yu, et al. “Kaempferia Galanga L.: Progresses in Phytochemistry, Pharmacology, Toxicology and Ethnomedicinal Uses.” Frontiers in Pharmacology, vol. 12, 2021. |

| Benzimidazole Opioids | 1 | https://www.deadiversion.usdoj.gov/drug_chem_info/benzimidazole-opioids.pdf |


GlobalChemExtensions
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4 changes: 4 additions & 0 deletions global_chem/global_chem/__init__.py
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from global_chem.miscellaneous.amino_acids import AminoAcids
from global_chem.miscellaneous.regex_patterns import CommonRegexPatterns

# Psychoactive_Chemicals
from global_chem.psychoactive_chemicals import BenzimidazoleOpioids


from global_chem.global_chem import GlobalChem

__all__ = ['GlobalChem']
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3 changes: 2 additions & 1 deletion global_chem/global_chem/global_chem.py
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Expand Up @@ -490,8 +490,9 @@ class GlobalChem(object):
'mango_phenolic_acids': MangoPhenolicAcids, # Damilola Bodun & Sevien Schulhofff
'mango_fatty_acids': MangoFattyAcids, # Damilola Bodun & Sevien Schulhofff
'mango_vitamins': MangoVitamins, # Damilola Bodun & Sevien Schulhofff
'mango_flavonoids': MangoFlavonoids, # Damilola Bodun & Sevien Schulhofff
'mango_flavonoids': MangoFlavonoids # Damilola Bodun & Sevien Schulhofff
'insect_sex_pheromones': InsectSexPheromones, # Yuqing Liu & Suliman Sharif
'psychoactive_chemicals': BenzimidazoleOpioids, # Katukoliya Gamage Anuththara Samadhi & Suliman Sharif
}

__INCOMPLETE_NODES = {
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89 changes: 89 additions & 0 deletions ...al_chem/global_chem/psychoactive_chemicals/benzimidazole_opioids/benzimidazole_opioids.py
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#!/usr/bin/env python3
#
# GlobalChem - benzimidazole_opioids
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# Reference: https://en.wikipedia.org/wiki/List_of_benzimidazole_opioids
# ------------------------------------------

class benzimidazole_opioids(object):
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def __init__(self):

self.name = 'benzimidazole_opioids'

@staticmethod
def get_smiles():

smiles = {
'Desnitazene (1-diethylaminoethyl-2-benzyl-benzimidazole)' : 'CCN(CC)CCN1C(CC2=CC=CC=C2)=NC3=CC=CC=C31',
'Metodesnitazene(Metazene)' : 'CCN(CC)CCN1C(CC2=CC=C(OC)C=C2)=NC3=CC=CC=C31',
'Metodesnitazepyne' : 'COC(C=C1)=CC=C1CC2=NC3=CC=CC=C3N2CCN4CCCC4',
'Etodesnitazene (Etazene)' : 'CCN(CCN1C(CC2=CC=C(C=C2)OCC)=NC3=CC=CC=C31)CC',
'Etodesnitazepyne' : 'CCOC(C=C1)=CC=C1CC2=NC3=CC=CC=C3N2CCN4CCCC4',
'Etodesnitazepipne' : 'CCOC(C=C1)=CC=C1CC2=NC3=CC=CC=C3N2CCN4CCCCC4',
'Protodesnitazene' : 'CCN(CC)CCN1C(CC2=CC=C(OCCC)C=C2)=NC3=CC=CC=C31',
'Isotodesnitazene' : 'CCN(CC)CCN1C(CC2=CC=C(OC(C)C)C=C2)=NC3=CC=CC=C31',
'Nitazene' : 'CCN(CCN1C(CC2=CC=CC=C2)=NC3=CC([N+]([O-])=O)=CC=C31)CC',
'Metonitazene' : 'CCN(CC)CCN1C(CC2=CC=C(OC)C=C2)=NC3=CC([N+]([O-])=O)=CC=C31',
'meta-Metonitazene' : 'CCN(CC)CCN1C(CC2=CC=CC(OC)=C2)=NC3=CC([N+]([O-])=O)=CC=C31',
'Metonitazepyne' : 'COC(C=C1)=CC=C1CC2=NC3=CC([N+]([O-])=O)=CC=C3N2CCN4CCCC4',
'Metonitazepipne' : 'COC(C=C1)=CC=C1CC2=NC3=CC([N+]([O-])=O)=CC=C3N2CCN4CCCCC4',
'N-Desethylmetonitazene' : 'COC(C=C1)=CC=C1CC2=NC3=CC([N+]([O-])=O)=CC=C3N2CCNCC',
'Metomethazene' : 'CC1=CC=C(N(CCN(CC)CC)C(CC2=CC=C(OC)C=C2)=N3)C3=C1',
'Dimetonitazene' : 'COC(C(OC)=C1)=CC=C1CC2=NC3=CC([N+]([O-])=O)=CC=C3N2CCN(CC)CC',
'α-methyl-metonitazene' : 'COC(C=C1)=CC=C1C(C)C2=NC3=CC([N+]([O-])=O)=CC=C3N2CCN(CC)CC',
'Metonitazene phenethyl homologue (Ethylene metonitazene)' : 'CCN(CC)CCN1C(CCC2=CC=C(OC)C=C2)=NC3=CC([N+]([O-])=O)=CC=C31',
'Etonitazene' : 'CCN(CC)CCN1C(CC2=CC=C(OCC)C=C2)=NC3=CC([N+]([O-])=O)=CC=C31',
'O-Desethyl-etonitazene' : 'CCN(CC)CCN1C(CC2=CC=C(O)C=C2)=NC3=CC([N+]([O-])=O)=CC=C31',
'N-Desethyletonitazene (NDE)' : 'CCNCCN1C(CC2=CC=C(OCC)C=C2)=NC3=CC([N+]([O-])=O)=CC=C31',
'Etonitazene 5-amino metabolite' : 'NC1=CC=C(N(CCN(CC)CC)C(CC2=CC=C(OCC)C=C2)=N3)C3=C1',
'Etomethazene' : 'CC1=CC=C(N(CCN(CC)CC)C(CC2=CC=C(OCC)C=C2)=N3)C3=C1',
'Etonitazene 5-trifluoromethyl analogue (Etotriflazene)' : 'CCN(CC)CCN1C(CC2=CC=C(OCC)C=C2)=NC3=CC(C(F)(F)F)=CC=C31',
'Etonitazene_5-cyano_analogue (Etocyanazene)' : 'CCN(CC)CCN1C(CC2=CC=C(OCC)C=C2)=NC3=CC(C#N)=CC=C31',
'Etonitazene_5-acetyl_analogue (Etoacetazene)' : 'CCN(CC)CCN1C(CC2=CC=C(OCC)C=C2)=NC3=CC(C(C)=O)=CC=C31',
'Etonitazene 5,6-dichloro analogue (Etodicloazene)' : 'CCN(CC)CCN1C(CC2=CC=C(OCC)C=C2)=NC3=CC(Cl)=C(Cl)C=C31',
'Etonitazene N,N-dimethyl analogue' : 'CCN(CC)CCN1C(CC2=CC=C(OCC)C=C2)=NC3=CC([N+]([O-])=O)=CC=C31',
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'Etonitazepyne' : 'CCOC1=CC=C(CC2=NC3=CC([N+]([O-])=O)=CC=C3N2CCN4CCCC4)C=C1',
'Etonitazepipne' : 'CCOC1=CC=C(CC2=NC3=CC([N+]([O-])=O)=CC=C3N2CCN4CCCCC4)C=C1',
'Etonitazene' : 'CCOC1=CC=C(CC2=NC3=CC([N+]([O-])=O)=CC=C3N2CCN4CCOCC4)C=C1',
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'Etonitazene 6-nitro isomer' : 'CCOC1=CC=C(CC2=NC3=CC=C([N+]([O-])=O)C=C3N2CCN(CC)CC)C=C1',
'Protonitazene' : 'CCN(CC)CCN1C(CC2=CC=C(OCCC)C=C2)=NC3=CC([N+]([O-])=O)=CC=C31',
'Protonitazepyne' : 'CCCOC1=CC=C(CC2=NC3=CC([N+]([O-])=O)=CC=C3N2CCN4CCCC4)C=C1',
'Protonitazepipne' : 'CCCOC1=CC=C(CC2=NC3=CC([N+]([O-])=O)=CC=C3N2CCN4CCCCC4)C=C1',
'N-Desethylprotonitazene' : 'CCCOC1=CC=C(CC2=NC3=CC([N+]([O-])=O)=CC=C3N2CCNCC)C=C1',
'Isotonitazene' : 'CC(C)OC1=CC=C(CC2=NC3=CC([N+]([O-])=O)=CC=C3N2CCN(CC)CC)C=C1',
'Isotonitazepyne' : 'CC(C)OC1=CC=C(CC2=NC3=CC([N+]([O-])=O)=CC=C3N2CCN4CCCC4)C=C1',
'Isotonitazepipne' : 'CC(C)OC1=CC=C(CC2=NC3=CC([N+]([O-])=O)=CC=C3N2CCN4CCCCC4)C=C1',
'N-Desethylisotonitazene' : 'CC(C)OC1=CC=C(CC2=NC3=CC([N+]([O-])=O)=CC=C3N2CCNCC)C=C1',
'Butonitazene' : 'CCN(CC)CCN1C(CC2=CC=C(OCCCC)C=C2)=NC3=CC([N+]([O-])=O)=CC=C31',
'Isobutonitazene' : 'CCN(CC)CCN1C(CC2=CC=C(OCC(C)C)C=C2)=NC3=CC([N+]([O-])=O)=CC=C31',
'Secbutonitazene' : 'CCN(CC)CCN1C(CC2=CC=C(OC(C)CC)C=C2)=NC3=CC([N+]([O-])=O)=CC=C31',
'Etoetonitazene' : 'CCN(CC)CCN1C(CC2=CC=C(OCCOCC)C=C2)=NC3=CC([N+]([O-])=O)=CC=C31',
'Flunitazene' : 'FC1=CC=C(CC2=NC3=CC([N+]([O-])=O)=CC=C3N2CCN(CC)CC)C=C1',
'Clonitazene' : 'ClC1=CC=C(CC2=NC3=CC([N+]([O-])=O)=CC=C3N2CCN(CC)CC)C=C1',
'Diclonitazene' : 'ClC1=CC=C(CC2=NC3=CC([N+]([O-])=O)=CC=C3N2CCN(CC)CC)C(Cl)=C1',
'α-carboxamido-clonitazene' : 'ClC1=CC=C(C(C(N)=O)C2=NC3=CC([N+]([O-])=O)=CC=C3N2CCN(CC)CC)C=C1',
'Bronitazene' : 'BrC1=CC=C(CC2=NC3=CC([N+]([O-])=O)=CC=C3N2CCN(CC)CC)C=C1',
'Nitronitazene' : 'CCN(CC)CCN1C(CC2=CC=C([N+]([O-])=O)C=C2)=NC3=CC([N+]([O-])=O)=CC=C31',
'Methylnitazene' : 'CC1=CC=C(CC2=NC3=CC([N+]([O-])=O)=CC=C3N2CCN(CC)CC)C=C1',
'Ethylnitazene' : 'CCN(CC)CCN1C(CC2=CC=C(CC)C=C2)=NC3=CC([N+]([O-])=O)=CC=C31',
'Propylnitazene' : 'CCN(CC)CCN1C(CC2=CC=C(CCC)C=C2)=NC3=CC([N+]([O-])=O)=CC=C31',
't-Butylnitazene' : 'CCN(CC)CCN1C(CC2=CC=C(C(C)(C)C)C=C2)=NC3=CC([N+]([O-])=O)=CC=C31',
'Acetoxynitazene' : 'CCN(CC)CCN1C(CC2=CC=C(OC(C)=O)C=C2)=NC3=CC([N+]([O-])=O)=CC=C31',
'Methylthionitazene' : 'CCN(CC)CCN1C(CC2=CC=C(SC)C=C2)=NC3=CC([N+]([O-])=O)=CC=C31',
'Ethylthionitazene' : 'CCN(CC)CCN1C(CC2=CC=C(SCC)C=C2)=NC3=CC([N+]([O-])=O)=CC=C31',
'Etodesnitazene phenylthio analogue' : 'CCN(CC)CCN1C(CC2=CC=C(OCC)C=C2)=NC3=CC=CC=C31',
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'Etodesnitazene phenylthio' : 'CCOC1=CC=C(CC2=NC3=CC=CC=C3N2CCN4CCCC4)C=C1',
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'Methylenedioxynitazene' : 'CCN(CC)CCN1C(CC2=CC=C(OCO3)C3=C2)=NC4=CC([N+]([O-])=O)=CC=C41',
'Ethyleneoxynitazene' : 'CCN(CC)CCN1C(CC2=CC=C(OCC3)C3=C2)=NC4=CC([N+]([O-])=O)=CC=C41'

}

return smiles

@staticmethod
def get_smarts():

smarts = {
}

return smarts
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