Metadata-Version: 2.4
Name: electrum-fp
Version: 0.1.1
Summary: Metal-aware molecular fingerprinting tools
Author: Markus Orsi
Author-email: markus.orsi@unibe.ch
Keywords: cheminformatics,fingerprint,electrum,coordination
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Requires-Python: >=3.7
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: numpy
Requires-Dist: pandas
Requires-Dist: rdkit
Dynamic: author
Dynamic: author-email
Dynamic: classifier
Dynamic: description
Dynamic: description-content-type
Dynamic: keywords
Dynamic: license-file
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# electrum-fp

**Metal-aware molecular fingerprinting tools for transition metal complexes.**  
`electrum-fp` provides vector representations that combine ligand topology with metal identity, enabling downstream tasks like classification, regression, and visualization.

## Installation

```bash
pip install electrum-fp
```

## Usage

```python
from electrum_fp.electrum import calculate_fingerprint

ligands = "Cc1c(C)c(C)c(c2cccc3cccnc32)c1C.Cl.Cl"        # Ligand SMILES
metal = "Rh"                                             # Corresponding metal

fps = calculate_fingerprint(ligands, metal, radius=2, n_bits=512)
print(fps) 
``` 
