A scikit-learn compatible library for graph kernels
Official Python client for accessing ChEMBL API
Interaction Fingerprints for protein-ligand complexes and more
ECG classification programs based on ML/DL methods
Python for chemoinformatics
Interactive molecule viewer for 2D structures
CReM: chemically reasonable mutations framework
A python package for graph kernels, graph edit distances, and graph pre-...
Implementation of the paper - Generative Recurrent Networks for De Novo ...
3D pharmacophore signatures and fingerprints
psi4+RDKit
DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
The Biochemical Algorithms Library
Convert an xyz file into a molecular graph and create a 3D visualisation...
CGRs, molecules and reactions manipulation