Description Usage Arguments Value Examples
View source: R/cinf-descr-elem.R
Computes descriptors based on elemental composition
nC | the number of carbon atoms |
nH | the number of hydrogen atoms |
nN | the number of nitrogen atoms |
nO | the number of oxygen atoms |
nS | the number of sulfur atoms |
nP | the number of phosphorus atoms |
nSe | the number of selenium atoms |
nF | the number of fluorine atoms |
nCl | the number of chlorine atoms |
nBr | the number of bromine atoms |
nI | the number of iodine atoms |
1 | elem(moldbase)
|
moldbase |
molecular database |
data frame with computed descriptors
1 2 | data("alkans74")
df <- elem(alkans74.mdb)
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