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

:zap: A Molecular State Engine for React

LAMMPS inputs and data files

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

3D molecular fingerprints

Biomolecular Illustration Tool

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

Official repository of public UnityMol source code releases

The Aquarium Lab Operating System

🥇Samsung AI Challenge 2021 1등 솔루션입니다🥇

Numerical integration grid for molecules.

Self explained tutorial for molecular dynamics simulation using gromacs

Python snippets for PyMOL to be run in Jupyterlab via the jupyterlab-snippets-multimenus extension.

A high-performance Python package for computing the geometric descriptor writhe from 3D coordinate data.

An efficient method for the conversion from internal to Cartesian coordinates that utilizes the platform-agnostic JAX Python library.

Web-first Visualisation platform for Multidimensional Data

fractional api base on golang . golang math tools fractional molecular denominator 分数计算 分子 分母 运算

Command Line Interactive Periodic Table of Elements in multiple languages

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

3D molecular fingerprints (E3FP) paper repo

2D molecular dynamics simulation of dust in dusty plasmas

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.

OpenComplex2 (OC2) is a generative foundation model that bridges static structure prediction and dynamic ensemble modeling of biomolecular systems.

Molecular models of woody biochars at HTT 400C, 600C and 800C; and a collection of experimental property datasets for woody biochars

Event Driven Molecular Dynamics Simulation

Library of PyMOL Python snippets for Google Colab.