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)
moldbase | Molecular database |
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Molecular database with additional attributes appended to each atom
data("alkans74") alkans74.mdb.1 <- add_mol_attribs(alkans74.mdb)