Nothing
# Computes additional molecular attributes for molecules
add_mol_attribs <- function(moldbase) {
# Adds to atoms:
# vd_ - vertex degree
# va_ - valence
# pi_ - the number of pi-electrons
# ne_ - vector of neighbours
# bo_ - vector of bond orders with neighbours
add_base_mol_attribs <- function(mdb) {
for (imol in 1:nmol) {
mol <- mdb[[imol]]
natoms <- length(mol$atoms)
nbonds <- length(mol$bonds)
if (natoms > 0) {
for (iatom in 1:natoms) {
atom <- mol$atoms[[iatom]]
atom$vd_ <- 0
atom$va_ <- atom$nh + abs(atom$ch)
atom$pi_ <- 0
atom$ne_ <- integer()
atom$bo_ <- integer()
mdb[[imol]]$atoms[[iatom]] <- atom
}
}
if (nbonds > 0) {
for (ibond in 1:nbonds) {
bond <- mdb[[imol]]$bonds[[ibond]]
atom1 <- mdb[[imol]]$atoms[[bond$at1]]
atom2 <- mdb[[imol]]$atoms[[bond$at2]]
atom1$vd_ <- atom1$vd_ + 1
atom2$vd_ <- atom2$vd_ + 1
atom1$va_ <- atom1$va_ + bond$bo
atom2$va_ <- atom2$va_ + bond$bo
atom1$pi_ <- atom1$pi_ + bond$bo - 1
atom2$pi_ <- atom2$pi_ + bond$bo - 1
atom1$ne_[atom1$vd_] <- bond$at2
atom2$ne_[atom2$vd_] <- bond$at1
atom1$bo_[atom1$vd_] <- bond$bo
atom2$bo_[atom2$vd_] <- bond$bo
mdb[[imol]]$atoms[[bond$at1]] <- atom1
mdb[[imol]]$atoms[[bond$at2]] <- atom2
}
}
}
mdb
}
nmol <- length(moldbase)
moldbase1 <- add_base_mol_attribs(moldbase)
moldbase1
}
Any scripts or data that you put into this service are public.
Add the following code to your website.
For more information on customizing the embed code, read Embedding Snippets.