Repository Index

The official sources for the RDKit library

• cheminformatics
• c-plus-plus
• python
• rdkit

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

• diffusion-models
• docking
• binding
• computational-biology

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

• chemistry
• chemical-data
• cheminformatics
• c-plus-plus

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

• quantum-chemistry
• c-plus-plus
• python
• computational-chemistry

Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models

• machine-learning
• generative-models
• drug-discovery
• benchmark

Public/backup repository of the GROMACS molecular simulation toolkit. Please do not mine the metadata blindly; we use https://gitlab.com/gromacs/gromacs for code review and issue tracking.

bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.

• huggingface
• bert
• chemical-modelling
• chemical-smiles-data

Deep Reinforcement Learning for de-novo Drug Design

• deeplearning
• reinforcement-learning
• cheminformatics
• molecular-modeling

The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)

• ai-for-science
• diffusion-models
• drug-design
• equivariant-networks

Simple RDKit molecule editor GUI using PySide

Chemical 2D structure editor application/applet based on the Chemistry Development Kit

• blueobelisk
• java
• chemistry

The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time independent Schrödinger equation.

The d-SEAMS C++ core engine

• molecular-dynamics-simulation
• molecular-dynamics
• trajectory-analysis
• lua

Simple webapp for generating small ligand conformers

• computational-biology
• computational-chemistry
• conformer-generation
• rdkit