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items: Deuterium in property calculations
items: Re: Deuterium in property calculations

Deuterium in property calculations
type: item
description: All, I was surprised that datawarrior's clogP calculator treats a deuterated molecule differently than a protium analog. A simple example of benzene vs. hexadeuterobenzene: Total Molweight: 78.11 vs. 84.15 (which is correct) clogP: 1.66 vs. 0 (which is weird) clogS: -1.616 vs. -0.53 (which I guess comes from the clogP) Total Surface Area: 73.26 vs. 32.76 (I agree D is effectively smaller than H but I'm surprised by the magnitude) Relative PSA 0 vs. 0 (which is correct, although with polar molecules this number differs between the two...which likely comes from the Total Surface Area) Looking at other methods of calculating logP I see that they ignore the D vs. H and produce identical results. I would fix this myself but I figured this is significant an issue to raise with the community. Lastly, thanks to everyone involved in the development and support of DW: it's an outstanding piece of work. Best, Andy
creator: jenninaj2019
date: 2019-04-12T14:19:33-00:00

Re: Deuterium in property calculations
type: item
description: Dear Andy, thank you for reporting. We will fix the problem, Thomas
creator: thomas
date: 2019-04-14T19:40:59-00:00