molecule-visualization 开源项目推荐（30 个）

epam /Indigo

通用化学信息学工具包、实用程序和数据库搜索工具

rdkit /rdkit-js

A powerful cheminformatics and molecule rendering toolbelt for JavaScript, powered by RDKit .

zotko /xyz2graph

Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.

radi0sus /xyz2tab

Convert XYZ data to bond lengths & angles, calculate contacts, planes and dihedral angles and print tables

jurimaxam-dotcom /chemdraw-mcp

Claude 的 MCP 服务器：分子名称或 SMILES →发表风格的二维结构图（PNG/SVG，通过 RDKit 离线）、反应方案、弯曲箭头机制和示意光谱。可选的 ChemDraw CDXML 导出——非官方，与 Revvity 无关。

jeffrichardchemistry /molbokeh

A new python package to visualize molecules in dots hover

radi0sus /xyzoverlay

Python 3 script for overlaying or superimposing two or more molecules. The overlayed / superimposed molecules can be displayed and the modified coordinates can be saved as xyz files. Coloring by atom or molecule is possible.

ISDementyev /pmUE

pmUE (Protein Modelling Unreal Engine) - a repo for constructing a molecule visualizer plugin in Unreal

sinagilassi /MolVizr3D

A Python package for loading, rendering, and interactively visualizing molecular structures in 3D from various formats like SDF.

DrKenReid /VAE-for-Molecule-Discovery

A Variational Autoencoder in Google Colab to generate and visualize novel molecular structures for potential drug discovery applications, using the QM9 dataset and SMILES representation.

The-Schultz-Lab /QuantUI

QuantUI puts PySCF behind an interactive Jupyter/Voilà UI. Run DFT, MP2, TD-DFT, NMR, geometry optimization, frequencies, and PES scans — visualize structures, orbitals, IR and UV-Vis spectra, all on your laptop.

adam-srut /One-molecule-visualization

Script for visualization of small molecules.

Augus1999 /ChemBFN-WebUI

(ARCHIVED) A web-based UI to host ChemBFN generative models and visualise the generated molecules. 🛠️pip install chembfn-webui

boasbakker /chemlearn

A chemistry practice program with systematic IUPAC nomenclature and 3D model support

maomlab /blender_gala

A set of tools enhancing Blender and Molecular Nodes for structural biology

yanzewu /cube

Visualization of cube files

dualword /dualword-chem

2D chemical viewer (C++, Qt, RDKit)

MattModeCode /moleql

3D molecule renderer controlled by hand gestures. Point, pinch, and rotate structures in real time.

TinacciL /Jmol_BE_NH3_visualization

HTML webpage with the Jmol applet in order to display all the ammonia BEs on icy grain. To see it go to: https://tinaccil.github.io/Jmol_BE_NH3_visualization/

KCN1 /beermol

BeerMol is a Python script to display a molecule in real time during quantum chemical calculation.