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atom3d

ATOM3D: tasks on molecules in three dimensions

atomsbase.jl

A Julian abstract interface for atomic structures.

auto-sklearn

Automated Machine Learning with scikit-learn

biopandas

Working with molecular structures in pandas DataFrames

biopython

Official git repository for Biopython (originally converted from CVS)

bioseq

Extract Bio Sequence Information

chembio-info

Get chemistry and biology information in an easy and quick way

chemfiles.jl

Julia bindings to chemfiles

cirpy

Python wrapper for the NCI Chemical Identifier Resolver (CIR)

clifford-group-equivariant-simplicial-message-passing-networks

The implementation of the paper: Clifford Group Equivariant Simplicial Message Passing Networks @ ICLR2024

covres

Generate a dataset for covalently-modified residue(s)

cupy

NumPy & SciPy for GPU

despace

Spatial decomposition without space filling curves

edgetunnel

在原版的基础上修改了显示 VLESS 配置信息转换为订阅内容。使用该脚本，你可以方便地将 VLESS 配置信息使用在线配置转换到 Clash 或 Singbox 等工具中。

geometric-algebra-transformer

graphein

Protein Graph Library

gvp-pytorch

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

hnotify

jax-md

Differentiable, Hardware Accelerated, Molecular Dynamics

jcsv

JCSV: joint CSV data in a single file

kernelabstractions.jl

Heterogeneous programming in Julia

ml-glossary

Machine learning glossary

moldf

Super lightweight and fast mmCIF/PDB/MOL2 file parser into Pandas DataFrames and backwards writer.

molly.jl

Molecular simulation in Julia

nbodysimulator.jl

A differentiable simulator for scientific machine learning (SciML) with N-body problems, including astrophysical and molecular dynamics

nicegui

Create web-based user interfaces with Python. The nice way.

pdbfixer

PDBFixer fixes problems in PDB files

pycaret

An open-source, low-code machine learning library in Python

pyscript

pytorch

Tensors and Dynamic neural networks in Python with strong GPU acceleration