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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.
https://pubs.acs.org/doi/10.1021/jm901241e

Thanks and keep up the good work!
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