Wei Yang proteincraft
proteincraft
/ conf_gen.py
Created
December 30, 2017 08:50
— forked from tdudgeon/conf_gen.py
Conformer generation using RDKit
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| import sys | |
| from rdkit import Chem | |
| from rdkit.Chem import AllChem, TorsionFingerprints | |
| from rdkit.ML.Cluster import Butina | |
| def gen_conformers(mol, numConfs=100, maxAttempts=1000, pruneRmsThresh=0.1, useExpTorsionAnglePrefs=True, useBasicKnowledge=True, enforceChirality=True): | |
| ids = AllChem.EmbedMultipleConfs(mol, numConfs=numConfs, maxAttempts=maxAttempts, pruneRmsThresh=pruneRmsThresh, useExpTorsionAnglePrefs=useExpTorsionAnglePrefs, useBasicKnowledge=useBasicKnowledge, enforceChirality=enforceChirality, numThreads=0) | |
| return list(ids) | |