:pencil: add docs (2c94fdb6) · Commits · 钟慕尧 / deepchem

docs/featurizers.rst

+12 −0

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		@@ -92,12 +92,24 @@ WeaveFeaturizer
		.. autoclass:: deepchem.feat.WeaveFeaturizer
		:members:

		MACCSKeysFingerprint
		^^^^^^^^^^^^^^^^^^^

		.. autoclass:: deepchem.feat.MACCSKeysFingerprint
		:members:

		CircularFingerprint
		^^^^^^^^^^^^^^^^^^^

		.. autoclass:: deepchem.feat.CircularFingerprint
		:members:

		PubChemFingerprint
		^^^^^^^^^^^^^^^^^^^

		.. autoclass:: deepchem.feat.PubChemFingerprint
		:members:

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

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		@@ -78,6 +78,10 @@ DeepChem has a number of "soft" requirements.
		\| \| \| :code:`dc.trans.transformers` \|
		\| \| \| \|
		+--------------------------------+---------------+---------------------------------------------------+
		\| `PubChemPy`_ \| latest \| :code:`dc.feat.molecule_featurizers` \|
		\| \| \| \|
		\| \| \| \|
		+--------------------------------+---------------+---------------------------------------------------+
		\| `pyGPGO`_ \| latest \| :code:`dc.hyper.gaussian_process` \|
		\| \| \| \|
		\| \| \| \|
		@@ -134,6 +138,7 @@ DeepChem has a number of "soft" requirements.
		.. _`OpenMM`: http://openmm.org/
		.. _`PDBFixer`: https://github.com/pandegroup/pdbfixer
		.. _`Pillow`: https://pypi.org/project/Pillow/
		.. _`PubChemPy`: https://pubchempy.readthedocs.io/en/latest/
		.. _`pyGPGO`: https://pygpgo.readthedocs.io/en/latest/
		.. _`Pymatgen`: https://pymatgen.org/
		.. _`PyTorch`: https://pytorch.org/

+1 −1

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		@@ -16,9 +16,9 @@ dependencies:
		- mordred
		- networkx
		- pillow
		- pubchempy
		- pyGPGO
		- pymatgen
		- pubchempy
		- simdna
		- xgboost
		- -e git+https://github.com/samoturk/mol2vec#egg=mol2vec