pinky - molecular fingerprint library
Project description
pinky - molecular fingerprint library
pinky is library for generating molecular fingerprints from SMILES strings.
pinky includes a fork of the SMILES parser and mol builder from frowns http://frowns.sourceforge.net/ originally written by Brian Kelley with contributions from Andrew Dalke.
This should be considered alpha software. The goal is to add more molecular fingerprint algorithms (currently only ECFP is supported). Also, would like to battle test the SMILES parser to provide a robust pure python SMILES parsing library.
Usage
from pinky.smiles import smilin
from pinky.fingerprints import ecfp
mol = smilin('CCCC(=O)N')
for atom in mol.atoms:
print atom, atom.sumBondOrders()
for bond in mol.bonds:
print bond.symbol, bond.bondorder, bond.bondtype, bond.fixed
# Compute ECFP_4 fingerprint
fp = ecfp(mol, radius=2)
License
See LICENSE file.
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
Built Distribution
File details
Details for the file pinky-0.0.3.tar.gz
.
File metadata
- Download URL: pinky-0.0.3.tar.gz
- Upload date:
- Size: 35.3 kB
- Tags: Source
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/1.13.0 pkginfo/1.5.0.1 requests/2.22.0 setuptools/41.0.1 requests-toolbelt/0.9.1 tqdm/4.32.2 CPython/3.5.3
File hashes
Algorithm | Hash digest | |
---|---|---|
SHA256 | b6a8ebbdae04bfdb1240505ddfc660c03f312315d7f067eee19aea52766a85b5 |
|
MD5 | 8ac0739c9763140d071d0c3731017d3d |
|
BLAKE2b-256 | 0b258fe73da4a07ffabc6ce801740da1880895ae11525dfdc522aa3704429fd5 |
File details
Details for the file pinky-0.0.3-py3-none-any.whl
.
File metadata
- Download URL: pinky-0.0.3-py3-none-any.whl
- Upload date:
- Size: 52.3 kB
- Tags: Python 3
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/1.13.0 pkginfo/1.5.0.1 requests/2.22.0 setuptools/41.0.1 requests-toolbelt/0.9.1 tqdm/4.32.2 CPython/3.5.3
File hashes
Algorithm | Hash digest | |
---|---|---|
SHA256 | ef3d05a8ebe3b22cc5385106054f1dbc0fff5c18a3424b682ea8bd5ce838e233 |
|
MD5 | d2a56e00c32f264ab151827bd2874c76 |
|
BLAKE2b-256 | e3fc668816dd42b79e7a94dceb2fe48ec01ea68ce57c41adbd526531ce5d0826 |