Description Usage Arguments Examples
Aligns molecular database mdb using template mol_t and algorithm SEAL
1 | align_mdb_seal(mdb, mol_t, verbose=TRUE)
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mdb |
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mol_t |
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verbose |
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 | ##---- 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
}
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