Home » DataWarrior » Cheminformatics » sp3 count
sp3 count [message #1369] Tue, 10 August 2021 00:22 Go to previous message
mvamos is currently offline  mvamos
Messages: 24
Registered: January 2015
Location: US
Junior Member
I'm curious about the sp3-Atoms count from the Calculate Properties->Atom Counts section. Generally for fraction sp3 calculations, it's # of sp3 carbon atoms divided by total carbon atoms. The sp3-Atoms count from DW seems to over-count, just not sure what else it's including.

In the attached photo, for the compound I count 3 sp3 carbon atoms, but DW returns 5.

Feature request: it might be more useful for users if it calculated the fraction of sp3 carbons instead of just # of sp3 atoms, as it's common to report the fraction for druglike compounds.

Thanks and keep up the good work!
  • Attachment: Untitled9.png
    (Size: 25.98KB, Downloaded 315 times)
Read Message
Read Message
Read Message
Read Message
Previous Topic: Mean value in category function
Next Topic: Integration with KNIME or Python
Goto Forum:

Current Time: Wed Jul 24 16:48:47 CEST 2024

Total time taken to generate the page: 0.03262 seconds