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1. teachopencadd teachopencadd Public

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

   Jupyter Notebook 1k 235

2. opencadd opencadd Public

   A Python library for structural cheminformatics

   Python 111 23

3. KinFragLib KinFragLib Public

   Kinase-focused fragment library

   Jupyter Notebook 69 16

4. kissim kissim Public

   Subpocket-based fingerprint for kinase pocket comparison

   Python 34 5

5. maxsmi maxsmi Public

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

   Jupyter Notebook 35 4