Wei Yang proteincraft
matteoferla
/ print_score_weight_table.py
Created
April 1, 2021 11:05
Making a table of Pyrosetta scorefunctions
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| # this was run in a Jupyter notebook. | |
| import pyrosetta | |
| import os | |
| import pandas as pd | |
| from typing import * | |
| pyrosetta.distributed.maybe_init(extra_options='-mute all') | |
| # ------------------------------------------------------------------------------------ |
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| 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) | |