Popular repositories Loading

1. virtual-screening-validation virtual-screening-validation Public

   A collection of virtual screening benchmarking

   HTML 10 2

2. BBB-score BBB-score Public

   A script using RDKit to reproduce the BBB score reported by Gupta.

   HTML 9 8

3. rdkit-scripts rdkit-scripts Public

   Forked from dkoes/rdkit-scripts

   A collection of cheminformatics scripts that use rdkit

   Python 4

4. QBMG QBMG Public

   Forked from SYSU-RCDD/QBMG

   QBMG: Quasi-Biogenic Molecule Generator with Deep Recurrent Network

   HTML 4 1

5. vapor-pressure vapor-pressure Public

   Vapor pressure prediction using Keras

   Jupyter Notebook 3 5

6. qvina2 qvina2 Public

   a python script to use qvina2 as docking engine to run virtual screening against a database in MDL sdf format

   Python 3 1