Kinetica.jl API
Open Babel
Conversion
Property Calculation
Kinetica.get_species_stats!
— Functionget_species_stats!(sd::SpeciesData[, refresh=false])
Gets statistics about the species in sd
.
Calculates values for the following useful statistics, which are placed in the species data cache at sd.cache
with a key for each property:
- Average COM-atom radius of species (
:radii
) - Molecular weight of species (
:weights
)
Only calculates statistics for species without defined values, unless refresh=true
which causes all statistics for every species to be updated.