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alchemy

alphafold

Open source code for AlphaFold.

amp-tutorial

aromtool

Aromatic stacking

ase_ani

ANI-1 neural net potential with python interface (ASE)

band-nn

bgc-pipeline

bioinformatics-with-python-cookbook-second-edition

Bioinformatics-with-Python-Cookbook-Second-Edition

biopandas

Working with molecular structures in pandas DataFrames

biopython-cn

Biopython Tutorial Chinese Translation

bootstrap

The most popular HTML, CSS, and JavaScript framework for developing responsive, mobile first projects on the web.

chatgpt

Reverse engineered ChatGPT API

clickhouse

ClickHouse® is a free analytics DBMS for big data

cogdl

CogDL: An Extensive Toolkit for Deep Learning on Graphs

datasets

🤗 The largest hub of ready-to-use datasets for ML models with fast, easy-to-use and efficient data manipulation tools

deepbgc

BGC Detection and Classification Using Deep Learning

deepbindrg

A DEEP LEARNING BASED METHOD FOR ESTIMATING EFFECTIVE PROTEIN-LIGAND AFFINITY

deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics

dgl

Python package built to ease deep learning on graph, on top of existing DL frameworks.

dscribe

DScribe is a python package for creating machine learning descriptors for atomistic systems.

dtnn

Deep Tensor Neural Network

earomatic

Analysis of aromatic interactions in protein-ligand complexes

easychatgpt

This is an application project of 'chatgpt',only applicable to desktop environment.

elastic2coveo

Move an existing Elasticsearch index into an index which Coveo can use for its Search API and Analytics

enas-pytorch

PyTorch implementation of "Efficient Neural Architecture Search via Parameters Sharing"

faerun-python

A python module for generating interactive views of chemical spaces.

feature-engineering-made-easy

Feature Engineering Made Easy, published by Packt

ferminet

An implementation of the Fermionic Neural Network for ab-initio electronic structure calculations

gff3toolkit

Python programs for processing GFF3 files