Molecule Visualization Python Packages

epam-indigo

Universal cheminformatics toolkit, utilities and database search tools

bingo-elastic

Universal cheminformatics toolkit, utilities and database search tools

chemdraw-mcp

Draw chemistry from chat: names or SMILES → publication-ready 2D structures, reaction schemes and curved-arrow mechanisms. PNG/SVG rendered offline with RDKit. MCP server for Claude Desktop (unofficial; CDXML export optional).

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.

chembfn-webui

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

xyz2graph

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

molbokeh

A new python package to visualize molecules in dots hover