sa-filter 1.0.0

Identify structural alerts using the RDKit and ChEMBL.

Credit

This work is derived from @PatWalters 's fantastic rd_filters repo.

SA-Filter

Easily apply the functional group filters from the ChEMBL database.

:warning: No other physico-chemical property is checked, only the presence of structural alerts.

These alerts were derived from ChEMBL (version 23), and span 8 sets of alerts. All alerts are checked.

Rule Set	Number of Alerts
BMS	180
Dundee	105
Glaxo	55
Inpharmatica	91
LINT	57
MLSMR	116
PAINS	479
SureChEMBL	166

The SMARTS patterns in a number of these alerts were not compatible with the RDKit so @PatWalters edited them and included a complete list of the changes made is in the file Notes.txt.

Installation

pip install sa-sift

Usage

One can easily identify alerts from a list of SMILES.

from sa_filter import SAFilter

# Parse rules
safilter = SAFilter()

# Obtain quick list of booleans stating if a given molecule contains any alert.
print(safilter.contains_alert(['c1ccccc1', 'CN=[N+](N)N', 'CCCCCCCCCCCCC(=O)O']))

# Obtain details on the matched alerts.
print(safilter.contains_alert(['c1ccccc1', 'CN=[N+](N)N', 'CCCCCCCCCCCCC(=O)O']), return_alerts=True)