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3d-generative-sbdd

💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)

3d-photo-inpainting

[CVPR 2020] 3D Photography using Context-aware Layered Depth Inpainting

3d-transformer

3dlinker

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

500lines

500 Lines or Less

abc-net

ABC-Net for molecular image recognition

acpype

OFFICIAL: AnteChamber PYthon Parser interfacE

aimnet

Atoms In Molecules Neural Network Potential

aizynthfinder

A tool for retrosynthetic planning

algdock

Molecular docking with Alchemical Interaction Grids

alphafold

Open source code for AlphaFold.

alphafold2

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

alphafold_pytorch

An implementation of the DeepMind's AlphaFold based on PyTorch for research

andromeda

A simple ray tracing renderer written in C++.

angstrom

Ångström, a Python package for molecular architecture and visualization

attract

ATTRACT program suite for macromolecular docking (protein-protein, protein-nucleic acid, protein-peptide)

auto3d_pkg

Auto3D generates low-energy conformers from SMILES/SDF

autode

automated reaction profile generation

autodock-vina

AutoDock Vina

autodocktools_py3

Python3 translation of AutoDockTools

automoldesigner

The official open-source repository for AutoMolDesigner, an easy-to-use Python application dedicated to automated molecular design.

autoremesher

Automatic quad remeshing tool

autorr

Chemical fragment attach for lead optimization

autosynroute

avogadroapp

Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

avogadrolibs

Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

avogenerators

Python input file generators for Avogadro 2

bioalerts

Derivation of structural alerts from bioactivity data sets

bkchem

Mirror of bkchem from gitorious

bottchscore

Calculate Böttcher score on small molecules (doi.org/10.1021/acs.jcim.5b00723)