rdkit.ML.Descriptors.CompoundDescriptors

Package rdkit :: Package ML :: Package Descriptors :: Module CompoundDescriptors |
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# 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``'``)``,``...``

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

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')]