molecule-visualization

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.

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.

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

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.

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.

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)

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

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

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

A simple molecule visualiser for Blender

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/