Merge pull request #2460 from JainSamyak8840/master (8eb7b764) · Commits · 钟慕尧 / deepchem

deepchem/feat/base_classes.py

+5 −5

Original line number	Diff line number	Diff line
		@@ -319,10 +319,10 @@ class MaterialStructureFeaturizer(Featurizer):

		Parameters
		----------
		structures: Iterable[Union[Dict, pymatgen.Structure]]
		structures: Iterable[Union[Dict, pymatgen.core.Structure]]
		Iterable sequence of pymatgen structure dictionaries
		or pymatgen.Structure. Please confirm the dictionary representations
		of pymatgen.Structure from https://pymatgen.org/pymatgen.core.structure.html.
		or pymatgen.core.Structure. Please confirm the dictionary representations
		of pymatgen.core.Structure from https://pymatgen.org/pymatgen.core.structure.html.
		log_every_n: int, default 1000
		Logging messages reported every `log_every_n` samples.

		@@ -333,7 +333,7 @@ class MaterialStructureFeaturizer(Featurizer):
		`structures`.
		"""
		try:
		from pymatgen import Structure
		from pymatgen.core import Structure
		except ModuleNotFoundError:
		raise ImportError("This class requires pymatgen to be installed.")

		@@ -395,7 +395,7 @@ class MaterialCompositionFeaturizer(Featurizer):
		`compositions`.
		"""
		try:
		from pymatgen import Composition
		from pymatgen.core import Composition
		except ModuleNotFoundError:
		raise ImportError("This class requires pymatgen to be installed.")

+5 −5

Original line number	Diff line number	Diff line
		@@ -35,8 +35,8 @@ class CGCNNFeaturizer(MaterialStructureFeaturizer):
		Examples
		--------
		>>> import pymatgen as mg
		>>> lattice = mg.Lattice.cubic(4.2)
		>>> structure = mg.Structure(lattice, ["Cs", "Cl"], [[0, 0, 0], [0.5, 0.5, 0.5]])
		>>> lattice = mg.core.Lattice.cubic(4.2)
		>>> structure = mg.core.Structure(lattice, ["Cs", "Cl"], [[0, 0, 0], [0.5, 0.5, 0.5]])
		>>> featurizer = CGCNNFeaturizer()
		>>> features = featurizer.featurize([structure])
		>>> feature = features[0]
		@@ -86,7 +86,7 @@ class CGCNNFeaturizer(MaterialStructureFeaturizer):

		Parameters
		----------
		struct: pymatgen.Structure
		struct: pymatgen.core.Structure
		A periodic crystal composed of a lattice and a sequence of atomic
		sites with 3D coordinates and elements.

		@@ -108,7 +108,7 @@ class CGCNNFeaturizer(MaterialStructureFeaturizer):

		Parameters
		----------
		struct: pymatgen.Structure
		struct: pymatgen.core.Structure
		A periodic crystal composed of a lattice and a sequence of atomic
		sites with 3D coordinates and elements.

		@@ -131,7 +131,7 @@ class CGCNNFeaturizer(MaterialStructureFeaturizer):

		Parameters
		----------
		struct: pymatgen.Structure
		struct: pymatgen.core.Structure
		A periodic crystal composed of a lattice and a sequence of atomic
		sites with 3D coordinates and elements.

+2 −2

Original line number	Diff line number	Diff line
		@@ -34,7 +34,7 @@ class ElementPropertyFingerprint(MaterialCompositionFeaturizer):
		Examples
		--------
		>>> import pymatgen as mg
		>>> comp = mg.Composition("Fe2O3")
		>>> comp = mg.core.Composition("Fe2O3")
		>>> featurizer = ElementPropertyFingerprint()
		>>> features = featurizer.featurize([comp])

		@@ -60,7 +60,7 @@ class ElementPropertyFingerprint(MaterialCompositionFeaturizer):

		Parameters
		----------
		composition: pymatgen.Composition object
		composition: pymatgen.core.Composition object
		Composition object.

		Returns

+1 −1

Original line number	Diff line number	Diff line
		@@ -70,7 +70,7 @@ class ElemNetFeaturizer(MaterialCompositionFeaturizer):

		Parameters
		----------
		composition: pymatgen.Composition object
		composition: pymatgen.core.Composition object
		Composition object.

		Returns

+3 −3

Original line number	Diff line number	Diff line
		@@ -61,7 +61,7 @@ class LCNNFeaturizer(MaterialStructureFeaturizer):
		Examples
		--------
		>>> import deepchem as dc
		>>> from pymatgen import Structure
		>>> from pymatgen.core import Structure
		>>> import numpy as np
		>>> PRIMITIVE_CELL = {
		... "lattice": [[2.818528, 0.0, 0.0],
		@@ -147,7 +147,7 @@ class LCNNFeaturizer(MaterialStructureFeaturizer):
		used down to 2 digits.
		"""
		try:
		from pymatgen import Structure
		from pymatgen.core import Structure
		except:
		raise ImportError("This class requires pymatgen to be installed.")

		@@ -626,7 +626,7 @@ def _get_SiteEnvironments(struct: PymatgenStructure,
		list of local_env class
		"""
		try:
		from pymatgen import Molecule
		from pymatgen.core import Molecule
		from pymatgen.symmetry.analyzer import PointGroupAnalyzer
		except:
		raise ImportError("This class requires pymatgen to be installed.")