Finds mol2 in mol1

test_isomorph()

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Details

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References

Note

See also

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) }