molecular-structures topic
biopandas
Working with molecular structures in pandas DataFrames
gemmi
macromolecular crystallography library and utilities
stk
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
relion
Image-processing software for cryo-electron microscopy
ngl
WebGL protein viewer
lightdock
Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm
p2rank
P2Rank: Protein-ligand binding site prediction tool based on machine learning. Stand-alone command line program / Java library for predicting ligand binding pockets from protein structure.
ANI1_dataset
A data set of 20 million calculated off-equilibrium conformations for organic molecules
pycontact
Analysis of non-covalent interactions in MD trajectories
molecular-vae
Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"