Hi all,
Has anyone tried implementing or using a group to atom masking strategy in
RDKit? By this I mean taking a piece of a molecule and representing it as a
single atom. Here is an example:
CCCCO could be represented as [But]O, where the atom [But] represents the
four carbon chain.
In my case I'm particularly interested is using this strategy to represent
large biological molecules / molecule pieces, such as coenzyme A.
If I were to implement this myself, is there a place in RDKit where atom types
can be defined?
Thanks!
- Kovas
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