Package rdkit :: Package ML :: Package Descriptors :: Module CompoundDescriptors
[hide private]
[frames] | no frames]

Module CompoundDescriptors

source code

descriptor calculator for compounds defined by a composition alone
(only the composition is required)

Classes [hide private]
  CompoundDescriptorCalculator
used for calculating descriptors
Functions [hide private]
 
GetAllDescriptorNames(db, tbl1, tbl2, user='sysdba', password='masterkey')
gets possible descriptor names from a database
source code
Variables [hide private]
  countOptions = [('NVAL', 'total number of valence electrons'),...
  __package__ = 'rdkit.ML.Descriptors'

Imports: RDConfig, chemutils, os, DbConnect, Parser, Descriptors, xrange


Function Details [hide private]

GetAllDescriptorNames(db, tbl1, tbl2, user='sysdba', password='masterkey')

source code 
gets possible descriptor names from a database

**Arguments**

  - db: the name of the database to use

  - tbl1: the name of the table to be used for reading descriptor values

  - tbl2: the name of the table to be used for reading notes about the
    descriptors (*descriptions of the descriptors if you like*)

  - user: the user name for DB access

  - password: the password for DB access

**Returns**

  a 2-tuple containing:

    1) a list of column names

    2) a list of column descriptors

**Notes**

  - this uses _Dbase.DbInfo_  and Dfunctionality for querying the database

  - it is assumed that tbl2 includes 'property' and 'notes' columns


Variables Details [hide private]

countOptions

Value:
[('NVAL', 'total number of valence electrons'),
 ('NVAL_NO_FULL_F',
  'number of valence electrons neglecting filled f shells'),
 ('NVAL_NO_FULL_D',
  'number of valence electrons neglecting filled d shells'),
 ('NVAL_NO_FULL',
  'number of valence electrons neglecting filled f and d shells')]