drorlab/pensa

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85
Rank 385,668 (Top 8 %)
Language
Python
License
MIT License
Created over 4 years ago
Updated 4 months ago

drorlab/pensa

drorlab

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

atom3d

ATOM3D: tasks on molecules in three dimensions

gvp-pytorch

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

gvp

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

DIPS

Database of Interacting Protein Structures (DIPS)

combind

Integrated physics-based and ligand-based modeling.

FRAME

Fragment-based Molecular Expansion

GPCR-mining

Functions to scrape GPCR data from the web.

tf-singularity

Tensorflow singularity container

gert

Jupyter Notebook

atom3

Atomic Data Processing

adaptive_sampling

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

med15

Jupyter Notebook

edn_rel

PyTorch implementation of EDN

arrestin-ensembles