[Rdkit-discuss] Fwd: compound mass calculation

[Peter G. <pet...@gm...>]

---------- Forwarded message ----------
From: Peter Gedeck <pet...@gm...>
Date: 19 December 2013 11:43
Subject: Re: [Rdkit-discuss] compound mass calculation
To: Yingfeng Wang <ywa...@gm...>


Hello,

Here is RDkit code that will neutralize a compound:
http://code.google.com/p/rdkit/wiki/NeutralisingCompounds

If you are only interested in the mass, you could get the charge of the
compound and add or delete hydrogen masses.

Also, ask on the RDkit list.

Best,

Peter