PBF score

Hi,

Is-it possible to add the PBF score in the "RDKit Descriptor Calculation" node?  The PBF score (for Plane of Best Fit) is available in the "Contrib" directory of the RDKit distribution.

Many thanks,

Lionel

Hi Lionel,

Given that the PBF calculation requires a 3D conformation and the rest of the descriptors can be generated using only 2D information, the PBF calculation would need to be a separate node. This could, perhaps, be a "3D descriptors" node (not that there are any other 3D descriptors available at the moment).

We'll add this to our ToDo list.

Best,

-greg

 

Hi Greg,

Thanks for your response.

I think it could be a great advantage for RDKit to have this descriptor available since it is only available through RDKit.

Best,

Lionel

Has this been implemented yet?

Cheers,

mining12

No, sorry, this functionality has not been implemented yet. I cannot tell any dates either. Greg and I will need discuss this again.

Thanks!

-Manuel Schwarze