Description Usage Arguments Value See Also Examples
This function takes iatomcontainer object and returns the molecular formula.
1 | iatom.to.formula(iatoms, silent = TRUE)
|
iatoms |
list of rcdk iatomcontainers |
silent |
suppress warnings?, Default: TRUE |
Character vector of formulas per iatomcontainer.
1 2 | iatom = smiles.to.iatom(c('OC[C@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O'))
form = iatom.to.formula(iatom)
|
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