openmolecules.org

 
Home » DataWarrior » Functionality » Feature query - molecular fingerprints and library diversity
Feature query - molecular fingerprints and library diversity [message #951] Mon, 15 June 2020 17:06 Go to previous message
SM2020
Messages: 9
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
 
Read Message
Read Message
Read Message
Previous Topic: Feature Request: Reference List Filter
Next Topic: Stereochemistry of double bonds
Goto Forum:
  


Current Time: Sun Sep 25 14:05:19 CEST 2022

Total time taken to generate the page: 0.01749 seconds