Metadata-Version: 2.4
Name: chembl_gen_check
Version: 0.0.2
Summary: Add your description here
Requires-Python: >=3.10
Requires-Dist: molbloom==2.2.1
Requires-Dist: rdkit>=2022.3.3
Description-Content-Type: text/markdown

# chembl_gen_check

chembl_gen_check is a simple tool that perfoms basic structural sanity checks that can be used as filters or components in a multi-objective optimisation as part of a generative model.

## Usage example

```python
from chembl_gen_check import Checker()

checker = Checker()

smiles = "CC(=O)Oc1ccccc1C(=O)O"

checker.check_scaffold(smiles) # Using scaffolds found in ChEMBL
checker.check_ring_systems(smiles) # Using ring systems found in ChEMBL
checker.check_lacan(smiles) # Profile generated using ChEMBL
checker.check_structural_alerts(smiles) # ChEMBL set
```

Code to extract ring systems adapted from: W Patrick Walters. [useful_rdkit_utils](https://github.com/PatWalters/useful_rdkit_utils/blob/master/useful_rdkit_utils/ring_systems.py)

Code to calculate LACAN scores adapted from: Dehaen, W. LACAN. https://github.com/dehaenw/lacan/

Using [molbloom](https://github.com/whitead/molbloom) filters for ChEMBL scaffolds and ring systems matching.