Common Group Transformations

Hi,

In the presentation at the UGM of being able to undertake functional group transformations such as O=N=O to O--N+=O and CO2H to HO-C=O etc are really useful.

For these common type of functional group transformations, is it possible to have a node with a list in for the user to select from rather than drawing out the reaction transformation each time. And incase the user wants to undertake the reverse transformation, there is an option for this too.

So some examples of common transformations are;

Tf to SOCF3

Ms to SO2Me

Ts to SO2(paraToluene)

Mes to (2,4,6-trimethylbenzene)

O=N=O to O--N+=O

CO2H to HO-C=O

BOC to CO2tBu

CBz to CO2CH2Phenyl

CN to Nitrile expanded

C+-O- to C=O

NMe to N-CH3

 

This would be really useful and help to save time.

Many thanks,

Simon.

Dear Simon,

We are going to add the 'Standardizer' node which will replace the common transormation groups. Also, as it was mentioned in http://tech.knime.org/forum/indigo/scaffold-finder-node-bug, the node will try to repair molecules with valence errors. Also, if you have noticed any other frequently errors in databases, which can not be handled by the indigo nodes, please let us know.

With best regards,

Alexander

GGA Software Services LLC

Please see my post here : http://tech.knime.org/forum/indigo/matched-pair-and-molecule-transform-node

Maybe the convertion of Ac group could be added here.

 

Lionel