Popular repositories Loading

1. HERG-QSAR HERG-QSAR Public

   Using RDKIT and SciKit-Learn to analyse Herg data from Chembl

   Python 7 8

2. RDKit-Cats2D RDKit-Cats2D Public

   Modification of the code of Rajarshi Guha (which uses OECHem) to use RDKIT.

   Python 5 8

3. 2d-pharmacophore-search 2d-pharmacophore-search Public

   simple rdkit script

   Python 4 7

4. Molecular-Pathways-from-molecular-similarity Molecular-Pathways-from-molecular-similarity Public

   Can we reconstruct a (biosynthetic) reaction pathway simply from the structures.

   Python 2

5. testNEF_CA testNEF_CA Public

   ffds

   1

6. paininthebuns_CA paininthebuns_CA Public

   1