molecular

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

⚡ 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

Self explained tutorial for molecular dynamics simulation using gromacs

🥇Samsung AI Challenge 2021 1등 솔루션입니다🥇

Numerical integration grid for molecules.

[ACL 2026] A collection of AWESOME things about LLM-Centric-Molecular-Discovery

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.

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

Web-first Visualisation platform for Multidimensional Data