Top 15 chemoinformatics open source projects

Introduction to Applied Mathematics and Informatics in Drug Discovery (AMIDD)

CReM: chemically reasonable mutations framework

pytoda - PaccMann PyTorch Dataset Classes. Read the docs: https://paccmann.github.io/paccmann_datasets/

Chemoinformatics tool for ligand-based virtual screening

Chemoinformatics toolkit with support for inorganic molecules

MolEnc: a molecular encoder using rdkit and OCaml.

Web Interface for ChEMBL @ EMBL-EBI

Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.

The Biochemical Algorithms Library

A Chemical Knowledge Graph of What is Common in the World.

Python for chemoinformatics

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

Implementation of the paper - Automatic chemical design using a data-driven continuous representation of molecules

organic chemistry reaction prediction using NMT with Attention

A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.