Bug fix for CoulombMatrix class (50f06e90) · Commits · 钟慕尧 / deepchem

deepchem/featurizers/coulomb_matrices.py

+1 −1

Original line number	Diff line number	Diff line
		@@ -145,7 +145,7 @@ class CoulombMatrix(Featurizer):
		Molecule conformer.
		"""
		n_atoms = conf.GetNumAtoms()
		coords = [conf.GetAtomPosition(i) for i in xrange(n_atoms)]
		coords = [conf.GetAtomPosition(i).__div__(0.52917721092) for i in xrange(n_atoms)] # Convert AtomPositions from Angstrom to bohr (atomic units)
		d = np.zeros((n_atoms, n_atoms), dtype=float)
		for i in xrange(n_atoms):
		for j in xrange(n_atoms):