Hi Dave,
Thanks for the suggestion about mutating the atom in-place then pruning the
rest of the R-group away.
This will work, but it's inelegant and slow. Here's why.
I'm trying to construct an R-group table for each core, for up to 3 R-groups,
of a data set. For that, I need to know the ca
HI Andrew,
I don't have a solution for RDKit, because I don't know if you can do this
sort of thing. But when I've tackled this in OEChem, I've changed the
atomic number of the substituent atom to something else (I always use Xe,
because I know that will never be anything other than a marker atom
I'm working on a project where I cut a molecule along certain single bonds, to
find a core structure and one or more R-groups.
In yesterday's email, I mentioned a problem I have in creating a canonical
SMILES for the core when the R-groups are replaced by a hydrogen.
I also want to create a SMI
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