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Po-Yu Kao pykao

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pykao / conf_gen.py
Created January 24, 2024 07:32 — forked from tdudgeon/conf_gen.py
Conformer generation using RDKit
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)
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pykao / tmux-cheatsheet.markdown
Created June 13, 2018 23:04 — forked from MohamedAlaa/tmux-cheatsheet.markdown
tmux shortcuts & cheatsheet

tmux shortcuts & cheatsheet

start new:

tmux

start new with session name:

tmux new -s myname

tmux cheatsheet

As configured in my dotfiles.

start new:

tmux

start new with session name: