chemicalchecker

Welcome to the Chemical Checker Package documentation!

Goal

The Chemical Checker Package aims to provide an interface to use all Chemical Checker tools. From the ingestion of new data (pre-processing) to generation of the different signatures types (signaturization) providing common methods for accessing available data and models.

Organization

The package is organized in four subpackages:

  • The core module holds the mains Chemical Checker functionalities. It holds the ChemicalChecker entry-point, the Signature classes and HDF5 i/o implementation.

  • The database module include DB access and table definitions.

  • The tool module gather experimental code and wrappers to external software.

  • The util module pulls together general utilities.

chemicalchecker.core

Main Chemical Checker functionalities.

chemicalchecker.database

Database interaction via ORM (Object-relational-mapping).

chemicalchecker.tool

External or experimental tools.

chemicalchecker.util

Utilities used throughout the code.