chemfields: Django interface module for OpenEye OEChem objects
This repository is a Django module to provide a database interface for chemical datastructures using the OpenEye OEChem Toolkit. Essentially, provides an interface mapping OEChem structures to/from canonical SMILES strings in a database. Handles special canonicalization issues like kekulization and atom mapping.
Provides:
- Django model fields for Molecule and Atom Mapped Molecules with options for having specified kekulization and aromatization.
- Example Django models for Molecule, AtomMappedMolecule
- Utilities to canonicalize kekulizations, atom mappings.
Written by Matt Kayala at University of California, Irvine. Code licensed under GPL.
Requirements
- Python 2.7
- Django 1.3+
- OpenEye OEChem Toolkit 1.7.6+ (Note non-free software!)
Usage
Look in the chemfields/tests.py and oeutil/test/ module for some examples. To run the tests
python manage.py test
python oeutil/test/TestCanonicalAtomMapSmiles.py
Acknowledgements
Some of the oeutil module code is based off of low-level utilities developed by Jonathan Chen and Josh Swamidass at the University of California, Irvine.