[Rdkit-discuss] Masking groups as atoms in RDKit

[Kovas P. <kov...@ar...>]

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