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?


 - Kovas

Check out the vibrant tech community on one of the world's most
engaging tech sites, Slashdot.org! http://sdm.link/slashdot
Rdkit-discuss mailing list

Reply via email to