xnn.ffnn.models.dreidinglib.hybridization

xnn.ffnn.models.dreidinglib.hybridization(type_name)

Hybridization class of a DREIDING atom type, from its mnemonic.

The third character of the five-character DREIDING label encodes the geometry: 1 linear (sp1), 2 trigonal (sp2), 3 tetrahedral (sp3), R resonant/aromatic. Types without one (H_, halogens, alkali/alkaline-earth and transition metals) are monovalent or ionic centers, class "0", which never carry a torsion (rule g).

Parameters:

type_name (str) – The DREIDING atom type (e.g. "C_R", "O_3", "Na").

Returns:

One of "0", "1", "2", "3", "R".

Return type:

str