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— | teaching:progappchim:rdkit [2021/03/03 09:54] – villersd | ||
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+ | ====== RDKit ====== | ||
+ | * [[http:// | ||
+ | * [[http:// | ||
+ | * [[https:// | ||
+ | * Jupyter & RDKit | ||
+ | * [[https:// | ||
+ | * [[http:// | ||
+ | * [[http:// | ||
+ | * ... | ||
+ | |||
+ | ===== Exemples d' | ||
+ | |||
+ | <code python test-rdkit.py> | ||
+ | # from http:// | ||
+ | from rdkit.Chem import AllChem | ||
+ | from rdkit.Chem import Draw | ||
+ | |||
+ | smiles = " | ||
+ | mol = AllChem.MolFromSmiles(smiles) | ||
+ | |||
+ | # technically this step isn't required since the drawing code | ||
+ | # will automatically add a 2D conformation to a molecule that has | ||
+ | # no conformation information, | ||
+ | # generate 2D coords with the RDKit: | ||
+ | AllChem.Compute2DCoords(mol) | ||
+ | |||
+ | Draw.MolToFile(mol," | ||
+ | </ | ||
+ | |||