Compound properties [message #997] |
Fri, 10 July 2020 13:41 ![Go to next message Go to previous message](/forum/theme/myThemeWithHFCSS/images/down.png) |
sansun
Messages: 49 Registered: April 2019
|
Member |
|
|
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.
|
|
|