Loading docs/featurization.rstdeleted 100644 → 0 +0 −14 Original line number Diff line number Diff line .. _featurization: Featurization ============= Featurizers. .. autosummary:: :toctree: _featurization/ deepchem.featurizers.basic deepchem.featurizers.fingerprints deepchem.featurizers.nnscore deepchem.featurizers.coulomb_matrices docs/input.rstdeleted 100644 → 0 +0 −28 Original line number Diff line number Diff line .. _input: 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. A column containing SMILES strings [1]. 2. A column containing an experimental measurement. 3. (Optional) A column containing a unique compound identifier. Here's an example of a potential input file. +---------------+-------------------------------------------+----------------+ |Compound ID | measured log solubility in mols per litre | smiles | +===============+===========================================+================+ | benzothiazole | -1.5 | c2ccc1scnc1c2 | +---------------+-------------------------------------------+----------------+ Here the "smiles" column contains the SMILES string, the "measured log solubility in mols per litre" contains the experimental measurement and "Compound ID" contains the unique compound identifier. [2] Anderson, Eric, Gilman D. Veith, and David Weininger. "SMILES, a line notation and computerized interpreter for chemical structures." US Environmental Protection Agency, Environmental Research Laboratory, 1987. Loading
docs/featurization.rstdeleted 100644 → 0 +0 −14 Original line number Diff line number Diff line .. _featurization: Featurization ============= Featurizers. .. autosummary:: :toctree: _featurization/ deepchem.featurizers.basic deepchem.featurizers.fingerprints deepchem.featurizers.nnscore deepchem.featurizers.coulomb_matrices
docs/input.rstdeleted 100644 → 0 +0 −28 Original line number Diff line number Diff line .. _input: 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. A column containing SMILES strings [1]. 2. A column containing an experimental measurement. 3. (Optional) A column containing a unique compound identifier. Here's an example of a potential input file. +---------------+-------------------------------------------+----------------+ |Compound ID | measured log solubility in mols per litre | smiles | +===============+===========================================+================+ | benzothiazole | -1.5 | c2ccc1scnc1c2 | +---------------+-------------------------------------------+----------------+ Here the "smiles" column contains the SMILES string, the "measured log solubility in mols per litre" contains the experimental measurement and "Compound ID" contains the unique compound identifier. [2] Anderson, Eric, Gilman D. Veith, and David Weininger. "SMILES, a line notation and computerized interpreter for chemical structures." US Environmental Protection Agency, Environmental Research Laboratory, 1987.
