On 06/05/2013 03:01 PM, Noel O'Boyle wrote:
> Sorry - I misunderstood. atom.isotope is already there; just the
> ability to set it is not...

I'm setting it to get the weight of C13 and/or N15-labelled molecule.
I'm not sure why we record those in our DB -- they're easy to calculate
if anyone needs them -- but we have the columns and this is one way of
doing it.

-- 
Dimitri Maziuk
Programmer/sysadmin
BioMagResBank, UW-Madison -- http://www.bmrb.wisc.edu

Attachment: signature.asc
Description: OpenPGP digital signature

------------------------------------------------------------------------------
How ServiceNow helps IT people transform IT departments:
1. A cloud service to automate IT design, transition and operations
2. Dashboards that offer high-level views of enterprise services
3. A single system of record for all IT processes
http://p.sf.net/sfu/servicenow-d2d-j
_______________________________________________
OpenBabel-discuss mailing list
OpenBabel-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/openbabel-discuss

Reply via email to