Is there anything in RDKit to neutralize charges, like what
Corina does with the 'neu' option? Quoting from the
Corina documentation:
• The new option -d neu neutralizes formal
charges at acids, alcoholates, and basic nitrogens
by adding or removing protons. Often it is useful
to have all molecules of a database in the same
protonation state.
This feels like a set of simple structure transformations.
(I'm replacing code for a client, who is switching code over
to RDKit. I want to see if I can remove various external
dependencies while I'm at it. I don't think they need a
perfect replacement.)
Andrew
[email protected]
------------------------------------------------------------------------------
Don't let slow site performance ruin your business. Deploy New Relic APM
Deploy New Relic app performance management and know exactly
what is happening inside your Ruby, Python, PHP, Java, and .NET app
Try New Relic at no cost today and get our sweet Data Nerd shirt too!
http://p.sf.net/sfu/newrelic-dev2dev
_______________________________________________
Rdkit-discuss mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
