openmolecules.org Forum: Cheminformatics

Home » DataWarrior » Cheminformatics » Compound properties

Show: Today's Messages :: Polls :: Message Navigator

Compound properties [message #198]

Thu, 15 September 2016 20:41

xhubei08
Messages: 1
Registered: September 2016
Location: Ohio

Junior Member

Compound properties such as "Aromatic Atoms count" and "sp3-Atoms count" are calculated via the "Add Compound Properties" entry in DataWarrior. Is there a document in which all the compound properties are defined? For example, I would like to know if hydrogen atoms are included in "Aromatic Atoms Count".

Thanks,
Xiche Hu

Report message to a moderator

Re: Compound properties [message #200 is a reply to message #198]

Fri, 23 September 2016 23:04

thomas
Messages: 736
Registered: June 2014

Senior Member

you are right that DataWarrior lacks a more detailled explanation of the properties. I will try to add that soon. On the other hand the counts are rather simple and often self explanatory. Hydrogen atoms are never considered, neither implicit nor explicit ones.

Hope that this quick answer helps a little,

Thomas

Report message to a moderator

Previous Topic:	File format
Next Topic:	Fuzzy Score

Goto Forum:

-=] Back to Top [=-

[ Syndicate this forum (XML) ] [

] [

]

Current Time: Wed Oct 15 12:00:00 CEST 2025

Total time taken to generate the page: 0.34940 seconds