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-0.6.0.tar.gz
(43.3 kB
view hashes)
Built Distributions
fragalysis-0.6.0-py3-none-any.whl
(58.3 kB
view hashes)
fragalysis-0.6.0-py2-none-any.whl
(58.3 kB
view hashes)
Close
Hashes for fragalysis-0.6.0-py3-none-any.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 1effffc5fc7f1b25511cff3ee0b83638f4318b0c54f58145ef42ac0b90ee23f6 |
|
MD5 | 982ebd4451bacdfe3977f7de2dfccdae |
|
BLAKE2b-256 | 2a1fe6758451b0de24ac7cf16a2a5af85ae7aacbdc2910e81ffd7014ca14fc85 |
Close
Hashes for fragalysis-0.6.0-py2-none-any.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 161986516b31e8d09b00e39ea8cac6d5b3a83c6f438b177bfb6cfab66c6d102f |
|
MD5 | e4ad26738be5c22e9147e47a68f7fd2c |
|
BLAKE2b-256 | 6607b8dcd0f6713edfa7d5726087d9c3c9c4d0aefede94ed2c859722f183d910 |