Library for fragment based analysis
Basic RDKit based Python tools for analysis of protein-ligand interactions.
Currently contains the following: -
- 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
Release history Release notifications
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
|Filename, size||File type||Python version||Upload date||Hashes|
|Filename, size fragalysis-0.1.1-py3-none-any.whl (56.8 kB)||File type Wheel||Python version py3||Upload date||Hashes View hashes|
|Filename, size fragalysis-0.1.1.tar.gz (42.1 kB)||File type Source||Python version None||Upload date||Hashes View hashes|
Hashes for fragalysis-0.1.1-py3-none-any.whl