Thank you for the great package!
I'm trying to test it to generate possible molecules based on isotopic score.
min <- c("C3","H0","N0", "S0", "Cl0", "O0", "Br")
I have two questions:
1- It doesn't seem like that the function decomposesiotope is applying the minimum number of 3 carbon, when it generates formulas? There are few formulas with no carbon at all!
cbind(getFormula(molecules), getScore(molecules), getValid(molecules))
2- what is the order of the generated formulas, and how are they generated? Is it based on matching isotopic pattern?
I try to use isotopScore function to calculate isotopic score for my formulas that are generated using above:
molecule <- c("C8F17SO3")
masses <- c(498.9328, 500.9350, 499.9372)
intensities <- c(102, 10, 5)
isotopeScore(molecule, masses, intensities, elements = NULL, filter = NULL, z = -1)
This gives me error "$ operator is invalid for atomic vectors"
Hi,
Thank you for the great package! I'm trying to test it to generate possible molecules based on isotopic score. min <- c("C3","H0","N0", "S0", "Cl0", "O0", "Br") I have two questions: 1- It doesn't seem like that the function decomposesiotope is applying the minimum number of 3 carbon, when it generates formulas? There are few formulas with no carbon at all! cbind(getFormula(molecules), getScore(molecules), getValid(molecules))
2- what is the order of the generated formulas, and how are they generated? Is it based on matching isotopic pattern?
I try to use isotopScore function to calculate isotopic score for my formulas that are generated using above: molecule <- c("C8F17SO3") masses <- c(498.9328, 500.9350, 499.9372) intensities <- c(102, 10, 5) isotopeScore(molecule, masses, intensities, elements = NULL, filter = NULL, z = -1) This gives me error "$ operator is invalid for atomic vectors"
Thank you in advance for your time!