DOCK Model from Inferred Normal Distributions. Fitting experimental hit rate curves to a bivariate normal distribution model.

Interface for AutoDock, molecule parameterization

Additional poses and SQM scoring results for the Wang 2015 dataset of protein-ligand complexes

A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.

Plausibility checks for generated molecule poses.

Python-based Derivative-Free Optimization with Bound Constraints

Parameter/topology editor and molecular simulator

A library to open/edit/save (crystallographic) Protein Data Bank (PDB) and mmCIF files in Rust.

Tool to predict water molecules placement and energy in ligand binding sites

Universal cheminformatics toolkit, utilities and database search tools

Self-contained implementation of non-convex optimization algorithms in Python. Steepest Descent, Conjugate Gradient, Newton's Method, Quasi-newton (BFGS), l-BFGS

A package for atom-typing as well as applying and disseminating forcefields

Converts an xyz file to an RDKit mol object

Gaussian processes framework in python

Data and scripts for comprehensive benchmark of conformer relative energies

The official sources for the RDKit library

A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces

Force fields produced by the Open Force Field Initiative

Contains relevant project files to publicly available tautomer database "Tautobase"

Python-centric Cookiecutter for Molecular Computational Chemistry Packages

The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

Package that allows you to plot simple graphs in ASCII, a la matplotlib