molecular-modeling topic

🚂 Python API for Emma's Markov Model Algorithms 🚂

markovmodel

A deep learning framework for molecular docking

gnina

Deep Reinforcement Learning for de-novo Drug Design

isayev

A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.

lukasturcani

Graph-based molecule modeling toolkit for cheminformatics

mojaie

MoleculeKit: Your favorite molecule manipulation kit

Acellera

WebGL accelerated JavaScript molecular graphics library

3dmol

🧬 An R package for visualizing molecular data in 3D

swsoyee

Fermi quantum chemistry program

FermiQC

Clapeyron provides a framework for the development and use of fluid-thermodynamic models, including SAFT, cubic, activity, multi-parameter, and COSMO-SAC.

ClapeyronThermo