Jos Teunissen jlteunissen
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| #!/usr/bin/env python3 | |
| import os | |
| import paramiko | |
| ssh_key_filename = os.getenv('HOME') + '/.ssh/id_rsa' | |
| jumpbox_public_addr = '168.128.52.199' | |
| jumpbox_private_addr = '10.0.5.10' | |
| target_addr = '10.0.5.20' |
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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) | |