fuellib.gcm.gani.decompose

fuellib.gcm.gani.decompose(smiles)

Decompose a molecule into first and second order groups based on SMARTS patterns.

Parameters:

smiles (str) – The SMILES string of the molecule to decompose.

Returns:

A single-row DataFrame indexed by the SMILES string, with a column for every group in the GCM table containing the number of occurrences of that group.

Raises:

• ValueError – If the SMILES string cannot be parsed or if not all atoms are matched to first order groups.

• KeyError – If a matched group is not a column of the GCM table.

Return type:

DataFrame