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adaptive_sampling

Implementation contained in "How effectively can adaptive sampling methods capture spontaneous ligand binding"

arrestin-ensembles

atom3

Atomic Data Processing

atom3d

ATOM3D: tasks on molecules in three dimensions

bgmol

Molecular mechanics systems and simulation data

combind

Integrated physics-based and ligand-based modeling.

cormorant

Codebase for Cormorant Neural Networks

dabble

Membrane protein builder and parameterizer

dips

Database of Interacting Protein Structures (DIPS)

e3nn_edn

EDN-specific adaptation of E3NN

edn

PyTorch implementation of EDN

frame

Fragment-based Molecular Expansion

gert

glow_ives

gpcr-mining

Functions to scrape GPCR data from the web.

gvp

Geometric Vector Perceptron --- a rotation-equivariant GNN for learning from biomolecular structure

gvp-pytorch

Geometric Vector Perceptrons --- a rotation-equivariant GNN for learning from biomolecular structure

med15

pensa

PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.

scripts

General purpose scripts for Dror Lab use

tf-singularity

Tensorflow singularity container

viparr2charmm