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mmtf-pyspark

Methods for the parallel and distributed analysis and mining of the Protein Data Bank using MMTF and Apache Spark.

netcdfjs

Read and explore NetCDF files

notebooks

open-source-molecular-modelling

openbabel

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

openchem

OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research

openmm-setup

An application for configuring and running simulations with OpenMM

pdbbind2017

pharmit-interactive-exploration-of-chemical-space

pickle-js

Fork of Frank Salim's pickle-js

prody

A Python Package for Protein Dynamics Analysis

pymol-script-repo

Collected scripts for Pymol

qsar-tools

Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data

rdkit

The official sources for the RDKit library

rdkit-scripts

A collection of cheminformatics scripts that use rdkit

release

Deep Reinforcement Learning for de-novo Drug Design

serialization

Boost.org serialization module

shapedb

show_contacts

PyMOL Plugin for displaying polar contacts

sidechainnet

An all-atom protein structure dataset for machine learning.

slurm

Slurm: A Highly Scalable Workload Manager

spearmint

Spearmint is a package to perform Bayesian optimization according to the algorithms outlined in the paper: Practical Bayesian Optimization of Machine Learning Algorithms. Jasper Snoek, Hugo Larochelle and Ryan P. Adams. Advances in Neural Information Processing Systems, 2012

surfacemaker

tensorflow

An Open Source Machine Learning Framework for Everyone

torque

Torque Repository

tst