chemicalchecker.database.calcdata

Generic table for calculated data.

The class defined here is a generic table definition for calculated data. That is, data that is pre-calculated or readily available in a correctly formatted table (e.g. all the A chemistry spaces use this class in their pre-processing scripts). The table names are the technical description of the content of the table e.g.:

  • morgan_fp_r2_2048 for A1

  • e3fp_3conf_1024 for A2

  • murcko_1024_cframe_1024 for A3

  • maccs_keys_166 for A4

  • general_physchem_properties for A5

The table is very simple and only include two fields:

  • the molecule InChIKey

  • the raw signature 0

The data filling these tables is generated by DataCalculator by a method with the same name of the table (e.g. morgan_fp_r2_2048())

Example:

from chemicalchecker.database import Calcdata
cd = Calcdata('morgan_fp_r2_2048')
data = cd.get('RZVAJINKPMORJF-UHFFFAOYSA-N'))
data.raw
>>> '167,202,389,403,725,745,807,1017,1057,1299,1313,1380,1602,1613,1723,1750,1778,1854,1873'

Functions

Calcdata

Factory for Generic table.