Universal cheminformatics toolkit, utilities and database search tools

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

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

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

A new python package to visualize molecules in dots hover

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.

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

MCP server for Claude: molecule names or SMILES → publication-style 2D structure drawings (PNG/SVG, offline via RDKit), reaction schemes, curved-arrow mechanisms and schematic spectra. Optional ChemDraw CDXML export — unofficial, not affiliated with Revvity.

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

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.

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

Script for visualization of small molecules.

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

Visualization of cube files

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

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

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/

A simple molecule visualiser for Blender

HTML webpage with the Jmol applet in order to display all the samples. To see it go to: https://tinaccil.github.io/Jmol_BE_prefactor_visualization/

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.