Jackson Burns JacksonBurns
👋
nextlevelshit
/ pre-commit
Created
January 28, 2017 16:06
git hook for markdown files, that should be compiled into pdf before committing
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| #!/bin/bash | |
| echo "Compiling markdown files ..." | |
| regex="(.*)\.md" | |
| list=$(git diff --cached --name-only --diff-filter=ACM) | |
| while read -r line; do | |
| if [[ $line =~ $regex ]]; then | |
| file=${BASH_REMATCH[1]} |
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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) | |