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Protein Folding Python Packages

Python packages with the GitHub topic protein-folding. Sorted by relevance, with stars and monthly downloads.
okkevaneck
prospr

Prospr is a universal toolbox for protein structure prediction within the HP-model. The Python package is based on a C++ core, which gives Prospr its high performance. The C++ core is made available as a separate zip file to facilitate high-performance computing applications. The package comes with many prediction algorithms and datasets to use.

9K 17 1
lucidrains
alphafold2-pytorch

To eventually become an unofficial Pytorch implementation / replication of Alphafold2, as details of the architecture get released

8K 2K 266
lucidrains
equiformer-pytorch

Equiformer - SE3/E3 Graph Attention Transformer for Molecules and Proteins

1K 289 31
agentcures
refua-clinical

PK/PD-driven virtual patient and clinical trial simulation toolkit for Refua.

919 5 0
agentcures
clawcures

Campaign orchestration layer built on OpenClaw planning and refua-mcp execution.

910 5 0
lucidrains
tr-rosetta-pytorch

Implementation of trRosetta and trDesign for Pytorch, made into a convenient package, for protein structure prediction and design

881 83 8
agentcures
refua-mcp

MCP server for Refua design, data, clinical, wet-lab, benchmark, regulatory, and deployment workflows.

801 0 0
lucidrains
invariant-point-attention

Implementation of Invariant Point Attention, used for coordinate refinement in the structure module of Alphafold2, as a standalone Pytorch module

677 171 12
agentcures
refua

Unified drug discovery ML toolkit

674 5 0
Hassan-Alhabeeb
frustration-gpu

Pure-PyTorch LAMMPS-AWSEM frustration analysis. 14-53x faster than frustrapy on a single GPU. Byte-comparable to frustratometeR.

630 1 0
agentcures
refua-deploy

Python drug discovery toolkit for Boltz2 structure and affinity prediction, BoltzGen binder and antibody design, and TxGemma ADMET integration in one API.

497 5 0
agentcures
refua-data

Python drug discovery toolkit for Boltz2 structure and affinity prediction, BoltzGen binder and antibody design, and TxGemma ADMET integration in one API.

405 5 0
IntelliGen-AI
intellifold

IntelliFold: A Controllable Foundation Model for General and Specialized Biomolecular Structure Prediction.

361 221 24
agentcures
refua-regulatory

Regulatory and audit evidence packaging for Refua campaign decisions.

299 5 0
agentcures
refua-bench

Benchmark and regression gate tooling for Refua workflows.

179 5 0
agentcures
refua-studio

Web control plane for Refua campaign orchestration and scientific execution.

158 5 0
lucidrains
triangle-multiplicative-module

Triangle Multiplicative Module

139 39 2
agentcures
refua-wetlab

Unified API layer for wet lab automation across multiple providers.

120 5 0
vvoelz
hpsandbox

a package of Python modules and example scripts for experimenting with the two-dimensional HP lattice model of Dill and Chan.

72 9 4
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