- bigdata = Web Intelligence and Big Data
- clinical skills = Teaching and Assessing Clinical Skills
- comp finance = Introduction to Computational Finance and Financial Econometrics
- data sci = Introduction to Data Science
- dmathgen = 离散数学概论 Discrete Mathematics Generality
- global introuslaw = The Global Student's Introduction to U.S. Law
- global theatre = Theatre and Globalization
- global theatre = Theatre and Globalization
- inforiskman = Information Security and Risk Management in Context
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/ conf_gen.py
Created
March 22, 2020 19:33
— forked from tdudgeon/conf_gen.py
Conformer generation using RDKit
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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) | |
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/ foo_names.md
Created
August 11, 2016 11:50
— forked from sunu/foo_names.md
Map slugs to course names