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_git/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.