Metal-aware molecular fingerprinting tools
Project description
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)
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