chemicalchecker.util.parser.data_calculator
Calculate data for molecules.
Each calc function here is iterating on a list of InChIKeys of standardised
molecules.
Each molecule is loaded, and properties/descriptors/features are computed.
The raw features are yielded in chunks as dictionaries.
These methods are used to populate the
calcdata
database where the table has the same name as functions defined here.
Classes
DataCalculator class. |