chemoinformatics topic

ECG classification programs based on ML/DL methods

ismorphism

A scikit-learn compatible library for graph kernels

ysig

Official Python client for accessing ChEMBL API

chembl

Python for chemoinformatics

Mishima-syk

Interaction Fingerprints for protein-ligand complexes and more

chemosim-lab

CReM: chemically reasonable mutations framework

DrrDom

Implementation of the paper - Generative Recurrent Networks for De Novo Drug Design.

topazape

DockStream: A Docking Wrapper to Enhance De Novo Molecular Design

MolecularAI

A Knowledge Graph of Common Chemical Names to their Molecular Definition

Global-Chem

A python package for graph kernels, graph edit distances, and graph pre-image problem.

jajupmochi