GraphML generator

Web app to generate GraphML input files for the GKMC simulator.

Web app

Installation

See Additional tools > Installation for installation instructions.

Usage

You can run the web app using:

uv run tools/graphml_generator.py

How it works

The program tries to fetch the SMILES based on the canonical name using the PubChem PUG REST API. If it cannot find one the user can supply a SMILES manually.