chemicalchecker.database

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

The goal of this module is to interact with the local database system and provides methods to access and query each of the database tables, without the use of any kind of hard-coded query.

The package is database agnostic, that is, the database could be any kind of database technologies and the user/programmer does not need to be aware of it.

For this purpose we adopt a ORM (Object-relational-mapping) approach, that is, each table record are represente as instances of python objects.

For example:

from chemicalchecker.database import Dataset
ds = Dataset.get('A1.001')
ds.description

>>> 'Binary representation of the 2D structure of a molecule....'

So, the ds instance of Dataset exposes attributes that are the fields of the datbase table.

chemicalchecker.database.calcdata	Generic table for calculated data.
chemicalchecker.database.database	Generic database functions.
chemicalchecker.database.dataset	Bioactivity Dataset definition.
chemicalchecker.database.datasource	Datasource definition.
chemicalchecker.database.molecule	Molecule InChIKey-InChI mapping.
chemicalchecker.database.molrepo	Molrepo definition.
chemicalchecker.database.pubchem	PubChem synonims table.
chemicalchecker.database.uniprotkb