part_1.R

library(rcdk)

## Loading required package: rcdklibs

## Loading required package: rJava

#Basic Compound Analysis here are details
#parsing
molecule_0  = parse.smiles('C(Cl)(Cl)(Cl)Cl')
molecule <- parse.smiles('C(Cl)(Cl)(Cl)Cl')[[1]]
convert.implicit.to.explicit(molecule)
formula <- get.mol2formula(molecule,charge=0)
formula

## cdkFormula:  CCl4 , mass =  151.8754 , charge =  0

formula@mass

## [1] 151.8754

formula@string

## [1] "CCl4"

#isobars
mfSet <- generate.formula(152, window=1,
                          elements=list(c("C",0,50),c("Cl",0,50)),
                          validation=FALSE)
mfSet

## [[1]]
## cdkFormula:  CCl4 , mass =  151.8754 , charge =  0 
## 
## [[2]]
## cdkFormula:  C4Cl3 , mass =  152.9066 , charge =  0

#isotopes
formula <- get.formula('CCl4', charge = 0)
isotopes <- get.isotopes.pattern(formula,minAbund=0.01)
isotopes

##          mass      abund
## [1,] 151.8754 0.78135314
## [2,] 153.8725 1.00000000
## [3,] 154.8758 0.01081573
## [4,] 155.8695 0.47993664
## [5,] 157.8666 0.10237297