Function get_fps

pairwise/prepare_data.py:338–342

(mol)

    def process_ChemicalDescrpitor():
        # Chemical descriptors
        def get_fps(mol):
            calc=MoleculeDescriptors.MolecularDescriptorCalculator([x[0] for x in Descriptors._descList])
            ds = np.asarray(calc.CalcDescriptors(mol))
            arr=Fingerprinter.FingerprintMol(mol)[0]
            return np.append(arr,ds)
        
        
        fingerprints = dict()