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acpype

OFFICIAL: AnteChamber PYthon Parser interfacE

af2rank

alphafold

Open source code for AlphaFold.

cddd

Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations" by Robin Winter, Floriane Montanari, Frank Noe and Djork-Arne Clevert.

chatmol

ChatGPT in PyMOL now!

chemprop

Message Passing Neural Networks for Molecule Property Prediction

deeprmsd-vina_optimization

DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.

diffusion_model

An online playground of diffusion model

dllogger

A logging tool for deep learning.

dssp

Application to assing secondary structure to proteins

igmodel

This is the first model that can simultaneously predict the RMSD of the ligand docking pose and the binding strength against the target.

linux-command

Linux命令大全搜索工具，内容包含Linux命令手册、详解、学习、搜集。https://git.io/linux

notyetanothernightshade

Graph variational encoders for drug engineering and potentiation

oddt

Open Drug Discovery Toolkit

onionnet

A multiple-layer inter-molecular contact features based deep neural network for protein-ligand binding affinity prediction

onionnet-2

OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.

onionnet-sfct

Improving protein–ligand docking and screening accuracies by incorporating a scoring function correction term

openfold

Trainable PyTorch reproduction of AlphaFold 2

paddlehelix

Bio-Computing Platform Featuring Large-Scale Representation Learning and Multi-Task Deep Learning “螺旋桨”生物计算工具集

rdkit-scripts

A collection of cheminformatics scripts that use rdkit

rtmscore-1

scripts

Personal Script Library- These scripts are subject to change and breakage, early and often.

sequence_unet

Fully convolutional deep learning variant effect predictor architecture

signalp-6.0

Multi-class signal peptide prediction and structure decoding model.

tensor2tensor

Library of deep learning models and datasets designed to make deep learning more accessible and accelerate ML research.

torchmd

End-To-End Molecular Dynamics (MD) Engine using PyTorch

zenodo-upload

upload big files to Zenodo using cURL, jq and bash