entity-small-molecule

AutoDock Vina

Differentiable, Hardware Accelerated, Molecular Dynamics

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

Some useful RDKit functions

Codes for our paper "Programming Biomolecular Interactions with All-Atom Generative Model"

Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space of chemical reactions using attention-based neural networks" (http://rdcu.be/cenmd).

Molecular Processing Made Easy.

A Pharmacophore MultiToolkit designed to simplify and streamline the detection, generation, analysis, comparison, and application of pharmacophore models in drug-design strategies.

Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping

Source code for molecular graphics program UCSF ChimeraX

Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)

Molsystem provides a general class for handling molecular and periodic systems

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

EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein

a molecular descriptor calculator

An automated framework for generating optimized partial charges for molecules

📐 Symmetry-corrected RMSD in Python

Force fields produced by the Open Force Field Initiative