drorlab/FRAME

Stars
16
Rank 1,304,601 (Top 26 %)
Language
Python
License
Other
Created 9 months ago
Updated 8 months ago

drorlab/FRAME

drorlab

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Fragment-based Molecular Expansion

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)

pensa

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

combind

Integrated physics-based and ligand-based modeling.

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