5add5bac13b6843bd1d1fd330b4f8cf349529f77,deepchem/feat/mol_graphs.py,ConvMol,agglomerate_mols,#Any#Any#Any#,255

Before Change

    atoms_per_mol = [mol.get_num_atoms() for mol in mols]

    // Get atoms by degree
    atoms_by_deg = [
        mol.get_atoms_with_deg(deg)
        for deg in range(min_deg, max_deg + 1)
        for mol in mols
    ]

    // stack the atoms
    all_atoms = np.vstack(atoms_by_deg)

    // Sort all atoms by degree.
    // Get the size of each atom list separated by molecule id, then by degree
    mol_deg_sz = [[mol.get_num_atoms_with_deg(deg)

After Change

    // Get atoms by degree
    atoms_by_deg = np.concatenate([x.atom_features for x in mols])
    degree_vector = np.concatenate([x.degree_list for x in mols], axis=0)
    all_atoms = atoms_by_deg[degree_vector.argsort(kind="mergesort")]

    // Sort all atoms by degree.
    // Get the size of each atom list separated by molecule id, then by degree
    mol_deg_sz = [[mol.get_num_atoms_with_deg(deg)

Instances