Différences

Ci-dessous, les différences entre deux révisions de la page.

--- teaching:progappchim:rdkit [2020/03/09 15:08] – créée villersd
+++ teaching:progappchim:rdkit [2021/03/03 09:54] – villersd
@@ Ligne 1: / Ligne 1: @@
 ====== RDKit ======
   * [[http://www.rdkit.org/]]
-  * [[http://davies-lee.com/index.php/2018/10/06/rdkit-in-jupyter-notebooks/]]
+  * [[http://www.rdkit.org/docs/GettingStartedInPython.html|Getting Started with the RDKit in Python — The RDKit 2020.09.1 documentation]]
-  *
+  * [[https://ctr.fandom.com/wiki/Depict_a_compound_as_an_image#RDKit.2FPython|Depict a compound as an image | Chemistry Toolkit Rosetta Wiki | Fandom]]
+  * Jupyter & RDKit
+    * [[https://depth-first.com/articles/2020/08/17/getting-started-rdkit-and-jupyter/|Getting Started with RDKit and Jupyter | Depth-First]]
+    * [[http://davies-lee.com/index.php/2018/10/06/rdkit-in-jupyter-notebooks/]]
+  * [[http://www.chemspider.com/|ChemSpider | Search and share chemistry]] site reprenant de nombreuses informations sur des molécules
+  * ...
+===== Exemples d'utilisation =====
+<code python test-rdkit.py>
+# from http://ctr.wikia.com/wiki/Depict_a_compound_as_an_image
+from rdkit.Chem import AllChem
+from rdkit.Chem import Draw
+smiles = "CN1C=NC2=C1C(=O)N(C(=O)N2C)C"
+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, I'm including it to show how to
+# generate 2D coords with the RDKit:
+AllChem.Compute2DCoords(mol)
+Draw.MolToFile(mol,"caffeine.png",size=(200,250))
+</code>