Module params 

PM3 parameter tables.

Standard PM3 parameters from Stewart, J. J. P. J. Comput. Chem. 10 (1989): 209. Only the most chemically useful elements are parameterized.

Structs

Pm3Params

PM3 atomic parameters for one element.

Functions

count_pm3_electrons

Count PM3 valence electrons for a molecule.

get_pm3_params

Look up PM3 parameters by atomic number.

is_pm3_supported

Check if an element has PM3 parameters.

num_pm3_basis_functions

Count the number of basis functions for a PM3 atom.