Adding many local docs files to PR. (cfcf4bee) · Commits · 钟慕尧 / deepchem

docs/deepchem.featurizers.rst

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		deepchem.featurizers package
		======================

		Subpackages
		-----------

		.. toctree::

		deepchem.featurizers.test

		Submodules
		----------

		deepchem.featurizers.basic module
		---------------------------------

		.. automodule:: deepchem.featurizers.basic
		:members:
		:undoc-members:
		:show-inheritance:

		deepchem.featurizers.coulomb_matrices module
		--------------------------------------------

		.. automodule:: deepchem.featurizers.coulomb_matrices
		:members:
		:undoc-members:
		:show-inheritance:

		deepchem.featurizers.featurize module
		-------------------------------------

		.. automodule:: deepchem.featurizers.featurize
		:members:
		:undoc-members:
		:show-inheritance:

		deepchem.featurizers.fingeprints module
		-------------------------------------

		.. automodule:: deepchem.featurizers.fingerprints
		:members:
		:undoc-members:
		:show-inheritance:

		deepchem.featurizers.nnscore module
		-------------------------------------

		.. automodule:: deepchem.featurizers.nnscore
		:members:
		:undoc-members:
		:show-inheritance:

		deepchem.featurizers.nnscore module
		-------------------------------------

		.. automodule:: deepchem.featurizers.nnscore
		:members:
		:undoc-members:
		:show-inheritance:

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		Submodules
		----------

		deepchem.utils.dataset module
		deepchem.utils.conformers module
		-----------------------------

		.. automodule:: deepchem.utils.dataset
		.. automodule:: deepchem.utils.conformers
		:members:
		:undoc-members:
		:show-inheritance:

		deepchem.utils.evaluate module
		------------------------------
		deepchem.utils.dataset module
		-----------------------------

		.. automodule:: deepchem.utils.evaluate
		.. automodule:: deepchem.utils.dataset
		:members:
		:undoc-members:
		:show-inheritance:

		deepchem.utils.featurize module
		-------------------------------
		deepchem.utils.evaluate module
		------------------------------

		.. automodule:: deepchem.utils.featurize
		.. automodule:: deepchem.utils.evaluate
		:members:
		:undoc-members:
		:show-inheritance:

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		.. _featurization:
		.. currentmodule: deepchem.utils.featurize

		Featurization
		=============

		Input Format
		------------
		Accepted input formats include csv, pkl.gz, and sdf file. For simplicity,
		let's assume we deal with a csv input. In order to build models, we expect
		the following columns to have entries for each row in the csv file.

		1. ``smiles_field``: A column


		Data Featurization
		------------------


		Most machine learning algorithms require that input data form vectors.
		However, input data for drug-discovery datasets routinely come in the
		format of lists of molecules and associated experimental readouts. To
		transform lists of molecules into vectors, we need to use ``deechem``'s
		featurization class ``DataFeaturizer``

		.. autosummary::
		:toctree: _featurization/

		deepchem.featurizers

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