chemicalchecker.core

Main Chemical Checker functionalities.

In this subpackage we define the main classes that are normally used in a Chemical Checker project. For example the common entrypoint chemicalchecker.core.chemcheck or the base class for every signature we use signature_base are defined in following files.

chemicalchecker.core.char
chemicalchecker.core.chemcheck	Chemical Checker entry-point.
chemicalchecker.core.clus	Cluster Signature.
chemicalchecker.core.data	Factory of Signatures.
chemicalchecker.core.diagnostics	Diagnostics for Signatures.
chemicalchecker.core.examples	Example data.
chemicalchecker.core.molkit	Molecule representation.
chemicalchecker.core.neig	Nearest Neighbor Signature.
chemicalchecker.core.preprocess	Data preprocessing.
chemicalchecker.core.proj	2D Projections Signature.
chemicalchecker.core.projector	2D Projection algorithms.
chemicalchecker.core.sign0	Signature type 0.
chemicalchecker.core.sign1	Signature type 1.
chemicalchecker.core.sign2	Signature type 2.
chemicalchecker.core.sign3	Signature type 3.
chemicalchecker.core.sign4	Signature type 4.
chemicalchecker.core.signature_base	Signature base.
chemicalchecker.core.signature_data	Signature data.
chemicalchecker.core.validation	Generate validation sets.