Différences
Ci-dessous, les différences entre deux révisions de la page.
Prochaine révision | Révision précédente Prochaine révisionLes deux révisions suivantes | ||
teaching:progappchim:rdkit [2020/03/09 15:08] – créée villersd | teaching:progappchim:rdkit [2021/03/03 10:26] – villersd | ||
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====== RDKit ====== | ====== RDKit ====== | ||
* [[http:// | * [[http:// | ||
- | * [[http:// | + | |
- | * | + | * [[https:// |
+ | * Jupyter & RDKit | ||
+ | * [[https:// | ||
+ | | ||
+ | * [[http:// | ||
+ | * ... | ||
+ | |||
+ | <note warning> | ||
+ | L' | ||
+ | |||
+ | La librairie rdkit est à installer, en renseignant au préalable le canal " | ||
+ | |||
+ | L' | ||
+ | </ | ||
+ | |||
+ | |||
+ | ===== 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," | ||
+ | </ | ||
+ |