rdkit.utils.chemutils module — The RDKit 2025.09.5 documentation

# rdkit.utils.chemutils module

utility functions with “chemical know-how”

rdkit.utils.chemutils.ConfigToNumElectrons(config, ignoreFullD=0, ignoreFullF=0)

  counts the number of electrons appearing in a configuration string

  Arguments

  > - config: the configuration string (e.g. ‘2s^2 2p^4’)

  > - ignoreFullD: toggles not counting full d shells

  > - ignoreFullF: toggles not counting full f shells

  Returns

  > the number of valence electrons

rdkit.utils.chemutils.GetAtomicData(atomDict, descriptorsDesired, dBase='/scratch/RDKit_2025_09/Data/atomdb.gdb', table='atomic_data', where='', user='sysdba', password='masterkey', includeElCounts=0)

  pulls atomic data from a database

  Arguments

  > - atomDict: the dictionary to populate

  > - descriptorsDesired: the descriptors to pull for each atom

  > - dBase: the DB to use

  > - table: the DB table to use

  > - where: the SQL where clause

  > - user: the user name to use with the DB

  > - password: the password to use with the DB

  > - includeElCounts: if nonzero, valence electron count fields are added to

  >     the _atomDict_

rdkit.utils.chemutils.SplitComposition(compStr)

  Takes a simple chemical composition and turns into a list of element,# pairs.

  i.e. ‘Fe3Al’ -> [(‘Fe’,3),(‘Al’,1)]

  Arguments

  > - compStr: the composition string to be processed

  Returns

  > - the composVect corresponding to _compStr_

  Note

  > -this isn’t smart enough by half to deal with anything even

  >   remotely subtle, so be gentle.