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Compound properties [message #997] Fri, 10 July 2020 13:41 Go to previous message
sansun is currently offline  sansun
Messages: 45
Registered: April 2019
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I think it would be great to get 'counts' of more structural features.

For instance currently 'Aromatic rings' can be counted but it would be nice to have a separate count for 'carboaromatic and heteroaromatic rings'

Also, I think other properties like aliphatic rings (carbo and hetero), number of carbons, FSp3, etc. are not computable directly by one click.

Probably it would be best to implement RD-Kit descriptors that seem to be quite exhaustive.
 
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