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Fragalysis

build latest pip release

stable Version License Language grade: Python

PyPI

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/*

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A repo for analysis of ensembles of protein-ligand complexes

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