Rdkit nodes compatible with MOE nodes

Dear community,

imagine you treat your input structures with a moe “wash” node. Is a subsequent descriptor calculation with a RDKit node of this structure reliable? Or do I have to generate a RDkit mol column first necessarily?

So in general my question is if you have to separate the nodes strictly…so MOE nodes operate just on MOE generated structures and RDKit just on RDKit generated structures.

Hope you can help me.

Thank you and best regards
Giuseppe

Hi Giuseppe,
I don’t have access to the MOE nodes, but if you can get the “wash” node to produce an SDF or SMILES cell, that should work just fine in any of the RDKit nodes.

Best,
-greg

Hi greglandrum,
yes, in fact it works but my question is if there will be any difference in descriptor calculation on a MOE treated structure or on a RDKit treated structure when I use for example the RDkit Descriptor Calculation node.

I tried it already and there is a difference so that means that one have to separate this nodes, haven´t you?

Thank you and best regards
Giuseppe

MOE nodes output mol file format so it’s completely compatible to other Cheminformatics toolkits.

You will see differences in Descriptor calculation depending on your input and how you configure the Wash node. It could affect charges (protonation state) or even the contents of the column (Remove minor components) which both will obviously affect certain descriptors. That is not a compatibility issue as MOE descriptors will be affected in the same way.

Dear all,
ok thank you for your help.
Regards
Giuseppe