:ok_hand: fix for review (8c3776fb) · Commits · 钟慕尧 / deepchem

deepchem/feat/molecule_featurizers/mordred_descriptors.py

+4 −4

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		@@ -7,13 +7,13 @@ from deepchem.feat.base_classes import MolecularFeaturizer
		class MordredDescriptors(MolecularFeaturizer):
		"""Mordred descriptors.

		This class comptues a list of chemical descriptors using Mordred.
		Please see the details about all descripors from [1]_, [2]_.
		This class computes a list of chemical descriptors using Mordred.
		Please see the details about all descriptors from [1]_, [2]_.

		Attributes
		----------
		descriptors: List[str]
		List of RDKit descriptor names used in this class.
		List of Mordred descriptor names used in this class.

		References
		----------
		@@ -36,7 +36,7 @@ class MordredDescriptors(MolecularFeaturizer):
		try:
		from mordred import Calculator, descriptors, is_missing
		except ModuleNotFoundError:
		raise ValueError("This class requires RDKit to be installed.")
		raise ValueError("This class requires Mordred to be installed.")

		self.calc = Calculator(descriptors, ignore_3D=ignore_3D)
		self.is_missing = is_missing

+1 −1

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		@@ -11,7 +11,7 @@ from deepchem.feat.base_classes import MolecularFeaturizer
		class RDKitDescriptors(MolecularFeaturizer):
		"""RDKit descriptors.

		This class comptues a list of chemical descriptors using RDKit.
		This class computes a list of chemical descriptors using RDKit.

		Attributes
		----------

+12 −0

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		@@ -98,12 +98,24 @@ CircularFingerprint
		.. autoclass:: deepchem.feat.CircularFingerprint
		:members:

		Mol2VecFingerprint
		^^^^^^^^^^^^^^^^^^^

		.. autoclass:: deepchem.feat.Mol2VecFingerprint
		:members:

		RDKitDescriptors
		^^^^^^^^^^^^^^^^

		.. autoclass:: deepchem.feat.RDKitDescriptors
		:members:

		MordredDescriptors
		^^^^^^^^^^^^^^^^

		.. autoclass:: deepchem.feat.MordredDescriptors
		:members:

		CoulombMatrix
		^^^^^^^^^^^^^

+10 −0

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		@@ -46,6 +46,14 @@ DeepChem has a number of "soft" requirements.
		\| \| \| \|
		\| \| \| \|
		+--------------------------------+---------------+---------------------------------------------------+
		\| `Mol2vec`_ \| latest \| :code:`dc.utils.molecule_featurizers` \|
		\| \| \| \|
		\| \| \| \|
		+--------------------------------+---------------+---------------------------------------------------+
		\| `Mordred`_ \| latest \| :code:`dc.utils.molecule_featurizers` \|
		\| \| \| \|
		\| \| \| \|
		+--------------------------------+---------------+---------------------------------------------------+
		\| `NetworkX`_ \| latest \| :code:`dc.utils.rdkit_utils` \|
		\| \| \| \|
		\| \| \| \|
		@@ -114,6 +122,8 @@ DeepChem has a number of "soft" requirements.
		.. _`OpenAI Gym`: https://gym.openai.com/
		.. _`matminer`: https://hackingmaterials.lbl.gov/matminer/
		.. _`MDTraj`: http://mdtraj.org/
		.. _`Mol2vec`: https://github.com/samoturk/mol2vec
		.. _`Mordred`: http://mordred-descriptor.github.io/documentation/master/
		.. _`NetworkX`: https://networkx.github.io/documentation/stable/index.html
		.. _`OpenMM`: http://openmm.org/
		.. _`PDBFixer`: https://github.com/pandegroup/pdbfixer