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Re: Functionality request: MPO score [message #896 is a reply to message #880]

Sun, 10 May 2020 20:48

thomas
Messages: 715
Registered: June 2014

Senior Member

thank you for the suggestion. I will be happy to implement it. The problem is that the BB score needs a pKa value as input and most DataWarrior installations don't include a pKa-prediction. DataWarrior still uses the ChemAxon pKa prediction, if licensed and installed, which typically is not the case outside Idorsia. This reiterates the need for an open-source pKa prediction...

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[Message index]

		Functionality request: MPO score By: mvamos on Thu, 19 December 2019 21:19
		Re: Functionality request: MPO score By: thomas on Sun, 29 December 2019 15:09
		Re: Functionality request: MPO score By: mvamos on Wed, 29 April 2020 00:57
		Re: Functionality request: MPO score By: thomas on Sun, 10 May 2020 20:48
		Re: Functionality request: MPO score By: mcmc on Thu, 17 September 2020 17:59
		Re: Functionality request: MPO score By: timritchie on Mon, 21 February 2022 13:30
		Re: Functionality request: MPO score By: mcmc on Wed, 23 February 2022 10:39
		Re: BBB Score in DataWarrior. By: timritchie on Thu, 17 March 2022 13:28

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