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Re: TPSA [message #1029 is a reply to message #1028]

Tue, 04 August 2020 12:20

sansun
Messages: 49
Registered: April 2019

Member

I performed calculations after extracting the largest fragments and used the same file for both programs.
However, I find useful information on the following link which says RDkit doesn't use P and S atoms for TPSA calculation.

Does DW uses these atoms?

https://www.rdkit.org/docs/RDKit_Book.html

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[Message index]

		TPSA By: sansun on Mon, 03 August 2020 13:13
		Re: TPSA By: thomas on Tue, 04 August 2020 11:24
		Re: TPSA By: sansun on Tue, 04 August 2020 12:20
		Re: TPSA By: thomas on Mon, 17 August 2020 14:01

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