Fix wrong vector dimension (40762ace) · Commits · 钟慕尧 / deepchem

deepchem/feat/material_featurizers/composition_featurizer.py

+4 −4

Original line number	Diff line number	Diff line
		@@ -17,8 +17,8 @@ elements_tl = [

		class CompositionFeaturizer(MaterialCompositionFeaturizer):
		"""
		Fixed size vector of length 85 containing raw fractional elemental
		compositions in the compound. The 85 chosen elements are based on the
		Fixed size vector of length 86 containing raw fractional elemental
		compositions in the compound. The 86 chosen elements are based on the
		original implementation at https://github.com/NU-CUCIS/ElemNet.

		Returns a vector containing fractional compositions of each element
		@@ -65,7 +65,7 @@ class CompositionFeaturizer(MaterialCompositionFeaturizer):

		def _featurize(self, composition: PymatgenComposition) -> np.ndarray:
		"""
		Calculate 85 dimensional vector containing fractional compositions of
		Calculate 86 dimensional vector containing fractional compositions of
		each element in the compound.

		Parameters
		@@ -76,7 +76,7 @@ class CompositionFeaturizer(MaterialCompositionFeaturizer):
		Returns
		-------
		feats: np.ndarray
		85 dimensional vector containing fractional compositions of elements.
		86 dimensional vector containing fractional compositions of elements.
		"""
		fractions = composition.fractional_composition.get_el_amt_dict()
		feat = self.get_vector(fractions)