Hi all,
Advertising
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
------------------------------------------------------------------------------
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
Rdkit-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
