openmolecules.org Forum: Functionality » Calculating similarity to one query compound

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Wed, 22 April 2015 21:43

PaulFinn
Messages: 1
Registered: April 2015

Junior Member

Hi,

I would like to calculate the similarity of the compounds in a table to another compound (either a compound already in the table or one in a SD file) and create a new column with these values. I cannot find a way to do this. The chemsim function maybe should do this in syntax A, but the meaning of idcode in the help text is unclear and I have not been able to get it to work.

Regards,
Paul

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[Message index]

		Calculating similarity to one query compound By: PaulFinn on Wed, 22 April 2015 21:43
		Re: Calculating similarity to one query compound By: thomas on Sat, 25 April 2015 08:34
		Re: Calculating similarity to one query compound By: rkp@23 on Mon, 01 May 2023 15:48
		Re: Calculating similarity to one query compound By: thomas on Mon, 22 May 2023 21:55

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