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
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-1.1.0.tar.gz
(49.6 kB
view details)
Built Distribution
File details
Details for the file fragalysis-1.1.0.tar.gz.
File metadata
- Download URL: fragalysis-1.1.0.tar.gz
- Upload date:
- Size: 49.6 kB
- Tags: Source
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/4.0.2 CPython/3.10.13
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 | 7bab64e3bcb0999c1b243eab4cf5d1c1bda9ea27b75c29f99e0382bc9dc3ba5c |
|
| MD5 | 6c7617a13381daa47323976c700df23d |
|
| BLAKE2b-256 | 1bf71aec51a905bfa14b7fa0a51f49342f8d17bf29d8d056b8ce9cc1c01fd217 |
Provenance
File details
Details for the file fragalysis-1.1.0-py3-none-any.whl.
File metadata
- Download URL: fragalysis-1.1.0-py3-none-any.whl
- Upload date:
- Size: 58.8 kB
- Tags: Python 3
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/4.0.2 CPython/3.10.13
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 | 1e6d6cb4ef4ed16cb4ad3c2720a930b398d8eb5c9dc1c31de13ce80a3733241f |
|
| MD5 | 6870f2cae6ef4ef303393143a7752d33 |
|
| BLAKE2b-256 | ef24452f526555281f1fc81ca2b48d259c73c774ec8aed8b499a51330d6c068d |
