Hi,
Imagine I created an IAtomContainer by adding atom after atom. Now I want to
reorder the atoms so that their atom numbers comply to the rules of the
canonicalization scheme of inchi. I want to do that without actually
generating the inchi of the atom container and re-using the inchi to create
a new atom container. Just reshuffling the atom numbers so that they are
canonical.
Does CDK have something that does this?
regards
Nick
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