David Koes's repositories
rdkit-scripts
A collection of cheminformatics scripts that use rdkit
qsar-tools
Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data
md-scripts
A collections of scripts for working molecular dynamics simulations
show_contacts
PyMOL Plugin for displaying polar contacts
martinize.py
Create coarse grain Martini input files for Gromacs from (atomistic) pdb files.
mmtf-pyspark
Methods for the parallel and distributed analysis and mining of the Protein Data Bank using MMTF and Apache Spark.
open_combind
Open-source docking pipeline leveraging pairwise statistics
EquiBind
EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein
openmm-setup
An application for configuring and running simulations with OpenMM
Pymol-script-repo
Collected scripts for Pymol
serialization
Boost.org serialization module
sidechainnet
An all-atom protein structure dataset for machine learning.
tensorflow
An Open Source Machine Learning Framework for Everyone