Fix yapf format (30f8734a) · Commits · 钟慕尧 / deepchem

deepchem/feat/material_featurizers/composition_featurizer.py

+18 −15

Original line number	Diff line number	Diff line
		@@ -5,13 +5,15 @@ from collections import defaultdict
		from deepchem.utils.typing import PymatgenComposition
		from deepchem.feat import MaterialCompositionFeaturizer


		elements_tl = ['H', 'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'K',
		'Ca', 'Sc', 'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', 'Ga', 'Ge', 'As', 'Se',
		'Br', 'Kr', 'Rb', 'Sr', 'Y', 'Zr', 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In',
		'Sn', 'Sb', 'Te', 'I', 'Xe', 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd', 'Pm', 'Sm', 'Eu', 'Gd',
		'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', 'Lu', 'Hf', 'Ta', 'W', 'Re', 'Os', 'Ir', 'Pt', 'Au',
		'Hg', 'Tl', 'Pb', 'Bi', 'Ac','Th', 'Pa', 'U', 'Np', 'Pu']
		elements_tl = [
		'H', 'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Na', 'Mg', 'Al', 'Si', 'P', 'S',
		'Cl', 'K', 'Ca', 'Sc', 'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn',
		'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', 'Rb', 'Sr', 'Y', 'Zr', 'Nb', 'Mo', 'Tc',
		'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn', 'Sb', 'Te', 'I', 'Xe', 'Cs', 'Ba',
		'La', 'Ce', 'Pr', 'Nd', 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er',
		'Tm', 'Yb', 'Lu', 'Hf', 'Ta', 'W', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', 'Tl',
		'Pb', 'Bi', 'Ac', 'Th', 'Pa', 'U', 'Np', 'Pu'
		]

		formulare = re.compile(r'([A-Z][a-z])(\d\.\d)')

		@@ -40,8 +42,10 @@ class CompositionFeaturizer(MaterialCompositionFeaturizer):

		def get_fractions(self, comp):
		if all(e in elements_tl for e in comp):
		return np.array([comp[e] if e in comp else 0 for e in elements_tl], np.float32)
		else: return None
		return np.array([comp[e] if e in comp else 0 for e in elements_tl],
		np.float32)
		else:
		return None

		def parse_fractions(self, form):
		while '/' in form:
		@@ -57,11 +61,9 @@ class CompositionFeaturizer(MaterialCompositionFeaturizer):
		curr_str = ''
		i = 0
		res = defaultdict(int)
		formula = formula.replace('-', '').replace('@',
		'').replace(' ', '').replace('[', '(').replace(']', ')').replace('{',
		'(').replace(
		'}',
		')').replace('@', '').replace('x', '').replace(' ', '')
		formula = formula.replace('-', '').replace('@', '').replace(
		' ', '').replace('[', '(').replace(']', ')').replace('{', '(').replace(
		'}', ')').replace('@', '').replace('x', '').replace(' ', '')

		def parse_simple_formula(x):
		x = self.parse_fractions(x)
		@@ -123,7 +125,8 @@ class CompositionFeaturizer(MaterialCompositionFeaturizer):
		if any([e for e in res if e in ['T', 'D', 'G', 'M', 'Q']]):
		print(formula, res)
		sum_nums = 1. * sum(res.values())
		for k in res: res[k] = 1. * res[k] / sum_nums
		for k in res:
		res[k] = 1. * res[k] / sum_nums
		return res

		def _featurize(self, composition: PymatgenComposition) -> np.ndarray:

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