Library for fragment based analysis
Project description
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
Project details
Release history Release notifications | RSS feed
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
fragalysis-1.0.0.tar.gz
(42.9 kB
view hashes)
Built Distribution
fragalysis-1.0.0-py3-none-any.whl
(58.4 kB
view hashes)
Close
Hashes for fragalysis-1.0.0-py3-none-any.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 49532c979bbeed37c09c0b9812691169159f89397ddfe3adef94bcc0ab975de3 |
|
MD5 | 17bd226efca2ee335d929ff0c5a81512 |
|
BLAKE2b-256 | 5cea2dabdd6d6158266fedf7e2e7324e190d75ee85f6d27c1b3f348b6ef759ce |