Additional attributes are computed for all atoms for all molecules in molecular database.

vd_ vertex degree
va_ valence
pi_ the number of pi-electrons
ne_ vector of neighbours

add_mol_attribs(moldbase)

Arguments

moldbase

Molecular database

Value

Molecular database with additional attributes appended to each atom

Examples

data("alkans74") alkans74.mdb.1 <- add_mol_attribs(alkans74.mdb)