CDK numbering to Maestro Numbering

Community Groups Cheminformatics
#1

Hey Knime Forum

I am stuck in a problem where i use the node "atom signature" to get the atom signature of my ligands, but the numbering of the carbons atoms from "atom signature" doesn't match the one i got from maestro.

The solution i am looking for i to have some way of joining my data from meastro with the signature i got from the "atom signature" node, for each carbon atom.

anybody who have an ideer?

Kind regards - The knime Rookie

#2

CDK uses SMILES to store the structure so the input atom numbering is lost. 

You could try running your CDK nodes, then using that structure to go through Maestro? If Maestro also renumbers you have a problem. 

Cheers

Sam