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Compound properties [message #198] Thu, 15 September 2016 20:41 Go to next message
xhubei08 is currently offline  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".

Xiche Hu
Re: Compound properties [message #200 is a reply to message #198] Fri, 23 September 2016 23:04 Go to previous message
thomas is currently offline  thomas
Messages: 333
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,

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