Aligns molecular database mdb using template mol_t and algorithm SEAL
align_mdb_seal(mdb, mol_t, verbose=TRUE)
mdb | |
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mol_t | |
verbose |
##---- Should be DIRECTLY executable !! ---- ##-- ==> Define data, use random, ##-- or do help(data=index) for the standard data sets. # The function is currently defined as function(mdb, mol_t, verbose=TRUE) { ncomp <- length(mdb) mdb_a <- list() for (imol in 1:ncomp) { mol_m <- mdb[[imol]] cat(sprintf("imol=%d", imol)) res <- superpose_mol_seal(mol_m, mol_t, verbose=FALSE) cat(sprintf(" af=%g\n", res$af)) mdb_a[[imol]] <- res$mol } mdb_a }#> function(mdb, mol_t, verbose=TRUE) { #> ncomp <- length(mdb) #> mdb_a <- list() #> for (imol in 1:ncomp) { #> mol_m <- mdb[[imol]] #> cat(sprintf("imol=%d", imol)) #> res <- superpose_mol_seal(mol_m, mol_t, verbose=FALSE) #> cat(sprintf(" af=%g\n", res$af)) #> mdb_a[[imol]] <- res$mol #> } #> mdb_a #> } #> <environment: 0x10a1c1950>