test_isomorph {conmolfields} | R Documentation |
Finds mol2 in mol1
Description
Finds mol2 in mol1
Usage
test_isomorph()
Arguments
Examples
##---- Should be DIRECTLY executable !! ----
##-- ==> Define data, use random,
##-- or do help(data=index) for the standard data sets.
## The function is currently defined as
test_isomorph <- function() {
# mol1
mol1_lab <- c("C", "C", "C", "C", "C", "N", "O")
mol1_ct <- matrix(0, nrow=7, ncol=7)
mol1_ct[1,2] <- mol1_ct[2,1] <- 1
mol1_ct[2,3] <- mol1_ct[3,2] <- 1
mol1_ct[3,4] <- mol1_ct[4,3] <- 1
mol1_ct[4,5] <- mol1_ct[5,4] <- 1
mol1_ct[5,6] <- mol1_ct[6,5] <- 2
mol1_ct[1,6] <- mol1_ct[6,1] <- 1
mol1_ct[4,7] <- mol1_ct[7,4] <- 2
# mol2
mol2_lab <- c("O", "C", "C", "N")
mol2_ct <- matrix(0, nrow=4, ncol=4)
mol2_ct[1,2] <- mol2_ct[2,1] <- 2
mol2_ct[2,3] <- mol2_ct[3,2] <- 1
mol2_ct[3,4] <- mol2_ct[4,3] <- 2
isomorph <- find_substr_isomorph(mol2_lab, mol2_ct, mol1_lab, mol1_ct)
}
[Package
conmolfields version 0.0-19
Index]