molecular 开源项目推荐（118 个）

BradyAJohnston /MolecularNodes

由几何节点提供支持的Blender中的分子动画格式。

Omnistac /zedux

⚡ A Molecular State Engine for React

simongravelle /lammps-input-files

LAMMPS 输入和数据文件

napoles-uach /stmol

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

keiserlab /e3fp

3D molecular fingerprints

ccsb-scripps /Illustrate

Biomolecular Illustration Tool

Fangyinfff /KCL

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

paiardin /DockingPie

A Consensus Docking Plugin for PyMOL

lmdu /dockey

an integrated tool for molecular docking and virtual screening

LBT-CNRS /UnityMol-Releases

官方公开 UnityMol 源代码发布仓库

aquariumbio /aquarium

The Aquarium Lab Operating System

pritampanda15 /Molecular-Dynamics

Self explained tutorial for molecular dynamics simulation using gromacs

affjljoo3581 /Samsung-AI-Challenge-for-Scientific-Discovery

🥇三星AI挑战赛2021第一🥇解决方案

dftlibs /numgrid

Numerical integration grid for molecules.

REAL-Lab-NU /Awesome-LLM-Centric-Molecular-Discovery

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

MooersLab /jupyterlabpymolpysnips

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

PeptoneLtd /nerfax

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

tommysisk /writhe_tools

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

xxjwxc /gofal

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

edahelsinki /xiplot

Web-first Visualisation platform for Multidimensional Data