Pinned

1. teachopencadd teachopencadd Public

   TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data

   Jupyter Notebook 691 192

2. opencadd opencadd Public

   A Python library for structural cheminformatics

   Python 88 18

3. KinFragLib KinFragLib Public

   Kinase-focused fragment library

   Jupyter Notebook 59 13

4. kissim kissim Public

   Subpocket-based fingerprint for kinase pocket comparison

   Python 29 4

5. maxsmi maxsmi Public

   maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.

   Jupyter Notebook 28 4