aspirincode/fragalysis

A repo for analysis of ensembles of protein-ligand complexes

Fragalysis

Basic RDKit based Python tools for analysis of protein-ligand interactions.

Currently contains: -

1. Clustering - based on WONKA method - but separated from that code-base. Cluster waters, residues, ligands and pharmacophores. (Under development)
2. Astex Fragment Network - implementation on the basis of their recent paper
3. 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/*