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aggregator-comparor

An example of a simple chemoinformatics-based website using Flask, SQLAlchemy, and RDAlchemy

amis

A Mouse Image Server

caviar

Protein cavity identification and automatic subpocket decomposition

clusterdock

Pipeline and analysis scripts for k-mean based clustering of DOCK

db2mol2

Convert DB2 file back to Mol2. That could be useful in db2 development or other application.

deepchem-1

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics

dockit

High-throughput molecular docking with multiple targets and ligands using Vina series engines

docktop

Fetch top scoring poses from DOCK results!

example-documentation-dock

Example of documentation for new users

img2mol

openfda

openFDA is a research project to provide open APIs, raw data downloads, documentation and examples, and a developer community for an important collection of FDA public datasets.

openmm

OpenMM is a toolkit for molecular simulation using high performance GPU code.

pipelines

Containerised components for cheminformatics and computational chemistry

pychembl

python/SQLAlchemy interface for EBI's ChEMBL database

pydock3

Python package wrapping the DOCK Fortran program and providing several tools built on top of it.

rdkit

The official sources for the RDKit library

smilite

A Python module to retrieve and compare SMILE strings of chemical compounds from the free ZINC online database

subdock

sub-repository for SUBDOCK, so we can make it public

teachopencadd

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

zinc21-tools

zinc22-2d

2d preprocessing scripts for zinc22

zinc22-3d-submit