CAT (Cayley Atom Tracker). A python package for tracking atoms through chemical networks using projected Cayley graphs.
The code is published as part of the supplementary material to the submitted paper "Cayley Graphs of Semigroups Applied to Atom Tracking in Chemistry".
The presented version has atom maps of each reaction hardcoded. These have have been automatically computed with a version of MØD to be release in future
The package depends on the sofware packages MØD and NetworkX.
For details on how to use the package, see the example files found in this repository. To run any of the files simply run:
mod -f examples/anrorc.py
from the root folder.
