Credit
This work is derived from @PatWalters 's fantastic rd_filters repo.
SA-Filter
Easily apply the functional group filters from the ChEMBL database.
⚠️ 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)
1 maintainer
Metadata
1 maintainer
Release files for sa-filter 1.0.0
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Total release size: 66.9 kB
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