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3dlinker

An E(3) Equivariant Variational Autoencoder for Molecular Linker Design

admetlab

A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.

aizynthfinder

A tool for retrosynthetic planning

algorithms_in_python

askcos

Software package for computer aided synthesis planning

bfee2

binding free energy estimator 2

chaotic-transformer-tutorials

chemtsv2

Refined and extended version of ChemTS

deepchemstable

DeepChemStable: chemical stability prediction using attention-based graph convolution network

deephops

source code for deppHop

deeppurpose

A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)

delinker

desert

Zero-Shot 3D Drug Design by Sketching and Generating (NeurIPS 2022)

diffdock

Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking

difflinker

DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design

diffsbdd

A Euclidean diffusion model for structure-based drug design.

dig

A library for graph deep learning research

dock-md-fep

A three-in-one workflow, Dock with Autodock, MD with OpenMM, FEP with OpenMM/yank

drlinker

examples

A set of examples around pytorch in Vision, Text, Reinforcement Learning, etc.

free-google-translate

Free Google Translator API 免费的Google翻译

galaxy-tools-compchem

:mega: Galaxy Tools for Computational Chemistry

gnina

A deep learning framework for molecular docking

hts-specs

Specifications of SAM/BAM and related high-throughput sequencing file formats

jupyter_dock

Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.

lihang-code

《统计学习方法》的代码实现

lomap

Alchemical mutation scoring map

macformer

mcmg

MCMG_V1

molscribe

Robust Molecular Structure Recognition with Image-to-Graph Generation