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
pip install electrum-fp
Usage
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)
1 maintainer
Metadata
1 maintainer
Release files for electrum-fp 0.1.1
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| File | Size | Uploaded | Provenance | Actions |
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| File | Interpreter | ABI | Platform | Actions Reset |
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| electrum_fp-0.1.1-py3-none-any.whl | Python 3 | none | any | Details for electrum_fp-0.1.1-py3-none-any.whl |
Total release size: 11.3 kB
Release files / electrum_fp-0.1.1.tar.gz
| Download URL | electrum_fp-0.1.1.tar.gz |
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Release files / electrum_fp-0.1.1-py3-none-any.whl
| Download URL | electrum_fp-0.1.1-py3-none-any.whl |
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| Size | 5.5 kB |
| Tags | Python 3 |
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