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Sep 30, 2024
Merged

Add insect sex pheromones to GlobalChem #321

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f987f7f
Add insect sex pheromones smiles list
Lyq322 Sep 5, 2024
87230f8
Add stereochemistry
Lyq322 Sep 5, 2024
a19bc9c
Fix SMILES of 2,2-dimethyl-3-isopropylidene cyclopropyl
Lyq322 Sep 13, 2024
ffc9409
r prefix and smarts function added
ANUGAMAGE Sep 13, 2024
696a0c4
Added insect pheromones node to global chem
Lyq322 Sep 25, 2024
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5 changes: 4 additions & 1 deletion README.md
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Expand Up @@ -103,7 +103,8 @@ Please follow the node contribution guidelines if you would like to elect your o
'mango_phenolic_acids': MangoPhenolicAcids, # Damilola Bodun & Sevien Schulhoff & Suliman Sharif
'mango_fatty_acids': MangoFattyAcids, # Damilola Bodun & Sevien Schulhoff & Suliman Sharif
'mango_vitamins': MangoVitamins, # Damilola Bodun & Sevien Schulhoff & Suliman Sharif
'mango_flavonoids': MangoFlavonoids # Damilola Bodun & Sevien Schulhoff & Suliman Sharif
'mango_flavonoids': MangoFlavonoids, # Damilola Bodun & Sevien Schulhoff & Suliman Sharif
'insect_sex_pheromones': InsectSexPheromones # Yuqing Liu & Suliman Sharif
```

| Chemical List | # of Entries | References |
Expand Down Expand Up @@ -161,7 +162,9 @@ Please follow the node contribution guidelines if you would like to elect your o
| Mango Fatty Acids | 24 | Maldonado-Celis, Maria Elena, et al. “Chemical Composition of Mango (Mangifera Indica L.) Fruit: Nutritional and Phytochemical Compounds.” Frontiers in Plant Science, vol. 10, Oct. 2019, p. 1073. |
| Mango Vitamins | 10 | Maldonado-Celis, Maria Elena, et al. “Chemical Composition of Mango (Mangifera Indica L.) Fruit: Nutritional and Phytochemical Compounds.” Frontiers in Plant Science, vol. 10, Oct. 2019, p. 1073. |
| Mango Flavonoids | 11 | Maldonado-Celis, Maria Elena, et al. “Chemical Composition of Mango (Mangifera Indica L.) Fruit: Nutritional and Phytochemical Compounds.” Frontiers in Plant Science, vol. 10, Oct. 2019, p. 1073. |
| Insect Sex Pheromones | 37 | Jacobson, Martin. Insect Sex Pheromones. New York, Academic Press, 1992. |

‌
Contributions
=============

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1 change: 1 addition & 0 deletions global_chem/global_chem/__init__.py
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Expand Up @@ -7,6 +7,7 @@
# Animals

from global_chem.animals.snakes.drugs_from_snake_venom import DrugsFromSnakeVenom
from global_chem.animals.insects.insect_sex_pheromones import InsectSexPheromones

# Environment

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Empty file added global_chem/global_chem/animals/insects/__init__.py
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63 changes: 63 additions & 0 deletions global_chem/global_chem/animals/insects/insect_sex_pheromones.py
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#!/usr/bin/env python3
#
# GlobalChem - Insect Sex Pheromones
#
# ------------------------------------

class InsectSexPheromones(object):

def __init__(self):

self.name = 'insect_sex_pheromones'

@staticmethod
def get_smiles():
smiles = {
'2,2-dimethyl-3-isopropylidene cyclopropyl': 'C(C)(C)=C1CC1(C)(C)',
'cis-7-dodecen-1-ol acetate': r'CCCC/C=C\CCCCCCOC(=O)C',
'cis-9-tetradecen-1-ol acetate': r'CCCC/C=C\CCCCCCCCOC(=O)C',
'trans-2-hexen-1-ol acetate': r'CCC/C=C/COC(=O)C',
'trans-2-hexen-1-ol butyrate': r'CCC/C=C/COC(=O)CCC',
'trans-2-octen-1-ol acetate': r'CCCCC/C=C/COC(=O)C',
'trans-2-decen-1-ol acetate': r'CCCCCCC/C=C/COC(=O)C',
'undecanal': 'CCCCCCCCCCC=O',
'cis-11-octadecenal': r'CCCCCC\C=C/CCCCCCCCCC=O',
'11-acetoxyundecanal': 'O=CCCCCCCCCCCOC(=O)C',
'9-acetoxynonanal': 'O=CCCCCCCCCOC(=O)C',
'cis-9,trans-12-tetradecadien-1-ol acetate': r'C/C=C/C/C=C\CCCCCCCCOC(=O)C',
'cis-11-tetradecen-1-ol acetate': r'CC\C=C/CCCCCCCCCCOC(=O)C',
'trans-10,cis-12-hexadecadien-1-ol': r'CCC\C=C/C=C/CCCCCCCCCO',
'trans-11-tetradecenal': r'O=CCCCCCCCCC/C=C/CC',
'cis-11-tetradecen-1-ol acetate': r'CC\C=C/CCCCCCCCCCOC(=O)C',
'trans-7-dodecen-1-ol acetate': r'CCCC/C=C/CCCCCCOC(=O)C',
'trans-2,trans-6-decadien-1,10-diol': r'OC/C=C/CC/C=C/CCCO',
'10-hydroxy-3,7-dimethyl-trans-2,trans-6 decadienoic acid': r'OCCCC/C(C)=C/CC/C(C)=C/C(=O)O',
'cis-8-dodecen-1-ol acetate': r'CCC/C=C\CCCCCCCOC(=O)C',
'2-methylheptadecane': 'CC(C)CCCCCCCCCCCCCCC',
'trans-8,trans-10-dodecadien-1-ol': r'OCCCCCCC/C=C/C=C/C',
'2,3-dihydro-7-methyl-1H-pyrrolizin-1-one': 'O=C1CCN2C=CC(C)=C12',
'n-hexadecyl acetate': 'CCCCCCCCCCCCCCCCOC(=O)C',
'cis-11-octadecen-1-ol acetate': r'CCCCCC\C=C/CCCCCCCCCCOC(=O)C',
'10-propyl-trans-5,9-tridecadien-1-ol acetate': r'CCC/C(CCC)=C/CC/C=C/CCCCOC(=O)C',
'N,N-diethyl-m-toluamide': 'N(CC)(CC)C(=O)C1=CC(C)=CC=C1',
'd-10-acetoxy-cis-7-hexadecen-1-ol': r'OCCCCCC\C=C/CC(OC(=O)C)CCCCCC',
'cis-7,8-epoxy-2-methyloctadecone': 'CCCCCCCCCC[C@H]1O[C@H]1CCCCC(C)C',
'cis-7-dodecen-1-ol acetate': r'CCCC/C=C\CCCCCCOC(=O)C',
'(-)-methyl trans-2,4,5-tetradecatrienoate': r'CCCCCCCCC=[C@]=C/C=C/C(=O)OC',
'trans-3,cis-5-tetradecadienoic acid': 'CCCCCCCCC=CC=CCC(=O)O',
'exo-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octane': 'O1[C@H](CC)C(O2)CCCC12C',
'1,5-dimethyl-6.8-dioxabicyclo[3.2.1]octane': 'O1CC(C)(O2)CCCC12C',
'trans-verbenol': 'C1(C)(C)C2CC1C(O)C=C2C',
'(-)-14-methyl-cis-8-hexadecen-1-ol': r'CC[C@@H](C)CCCC/C=C\CCCCCCCO',
'(-)-methyl 14-methyl-cis-8-hexadecenoate': r'CC[C@@H](C)CCCC/C=C\CCCCCCC(=O)OC'
}

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 @@ -24,6 +24,7 @@
# Animals

from global_chem.animals.snakes.drugs_from_snake_venom import DrugsFromSnakeVenom
from global_chem.animals.insects.insect_sex_pheromones import InsectSexPheromones

# Environment

Expand Down Expand Up @@ -489,7 +490,8 @@ 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
}

__INCOMPLETE_NODES = {
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