Basic RDKit based Python tools for analysis of protein-ligand interactions.
Currently contains: -
- Clustering - based on WONKA method - but separated from that code-base. Cluster waters, residues, ligands and pharmacophores. (Under development)
- Astex Fragment Network - implementation on the basis of their recent paper
- Conformer generation code - based on known X-ray structures
Publishing (to PyPi)
Armed with PyPi account credentials, ideally from within a Python 3 virtual environment, run the following from the project root: -
$ export TWINE_USERNAME=PyPiUsername $ export TWINE_PASSWORD=PyPiPassword $ pip install -r package-requirements.txt $ rm dist/* $ python setup.py bdist_wheel $ twine upload dist/*