This guide will cover the basics on how to integrate emacs with protonmail-bridge using
- mu4e
- mbsync
- smtpmail
- protonmail-bridge
This guide will cover the basics on how to integrate emacs with protonmail-bridge using
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) | |
As configured in my dotfiles.
start new:
tmux
start new with session name: