Hi all,
First time submitting to the mailing list.
I was wondering if anyone knows an easy way to get SMARTS or SMILES from
fragment catalog descriptions.
For example, I have a fragment catalog, and can get the descriptions like
so:
>>> fcat.GetEntryDescription(2)
'C<-C(=O)O>=CC<-O>'
But what I would like to do is is highlight the atoms from a particular
fragment for all the compounds in my data set that contain it. So, is
there a straight forward way to get SMARTS? Right now I am just replacing
the brackets with parenthesis and things like 'Me' to 'C'.
Thanks!
Dan
------------------------------------------------------------------------------
Attend Shape: An AT&T Tech Expo July 15-16. Meet us at AT&T Park in San
Francisco, CA to explore cutting-edge tech and listen to tech luminaries
present their vision of the future. This family event has something for
everyone, including kids. Get more information and register today.
http://sdm.link/attshape
_______________________________________________
Rdkit-discuss mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
