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Feature query - molecular fingerprints and library diversity [message #951]

Mon, 15 June 2020 17:06

SM2020
Messages: 13
Registered: June 2020
Location: UK

Junior Member

Hi,
Is there a way in Datawarrior (using any defined molecular fingerprint/descriptor) to...

1) derive the total number of fingerprints used to describe/make-up a compound library

2) tabulate the number of times a fingerprint is applied to a given structure within the library (i.e. proportional abundance)?

Came across an interesting way of describing/comparing library diversity in the literature (DOI: 10.3390/molecules24152838) but have no idea how to practically implement. Any suggestions/help appreciated.

Many thanks

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[Message index]

		Feature query - molecular fingerprints and library diversity By: SM2020 on Mon, 15 June 2020 17:06
		Re: Feature query - molecular fingerprints and library diversity By: thomas on Mon, 15 June 2020 21:26
		Re: Feature query - molecular fingerprints and library diversity By: SM2020 on Sat, 20 June 2020 11:31

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