Toolbox for molecular animations in Blender, powered by Geometry Nodes.

This is the repository for the Stmol project, a Streamlit component that uses py3Dmol to render molecules.

3D molecular fingerprints

Code and Data for the paper: Molecular Contrastive Learning with Chemical Element Knowledge Graph [AAAI 2022]

A Consensus Docking Plugin for PyMOL

an integrated tool for molecular docking and virtual screening

🥇Samsung AI Challenge 2021 1등 솔루션입니다🥇

3D molecular fingerprints (E3FP) paper repo

Web-first Visualisation platform for Multidimensional Data

Molecular Crystal Simulation Library (mcse) is an open-source Python package for manipulating and analyzing molecular crystal structures

Capriqorn: CAlculation of P(R) and I(Q) Of macRomolecules in solutioN

Binless weighted histogram analysis method (WHAM) aka multi-state Bennet acceptance ratio (MBAR) with the ability to combine umbrella sampling simulations with different restraints and project onto reaction coordinates other than ones sampled at

Library and utilities for training volume estimation models with PyMoVE.

Modeling the synthesis of SILica materials VIA multiscale computer simulation. (implementation in MARTINI forcefield)

Software to prepare input for docking, perform docking and molecular analysis

Specialized clinical laboratory static file system manager.

This is a tutorial to perform the lennard-jones parameter scaling for rs-remd (repulsive scaling remd) simulations for the amber package.

A repository of usefull Python scripts for the subject of protein folding prediction

General Visualization Tool for visualization molecules

Learning python by making bioinformatics and molecular bio programs :)