Support for InChI rendering

A large number of chemistry formats are already supported for rendering (SDF, Smiles, SMARTS, Mol, MOL2, RXN etc), and is supported in the Molecule TypeCast node.

Please can InChI molecule formats be supported for chemical rendering and available for typecasting in the Molecule TypeCast node.

Quite a number of vendors (RDkit, Indigo, CDK) all support InChI now, but no rendering is available, thus you only see the ugly string.

Can this be changed please.

Simon.

Indeed, this would be great!

By the way Simon, have you noticed that when you convert your InChi to another format (SMILES, SDF...), their depiction may be a little bite incorrect?

I tried with Indigo, CDK, RDkit, OpenBable and also with internet tools, I get the same small mistakes.

Nico

Hi Nico

 

I don't believe InChI is designed and fully capable of a correct backwards conversion. It is not uncommon for conversion from InChI to a format like SMILES or Mol to contain issues in my experiance. 

 

Regards

 

Sam

This is on our radar, and we are targeting this for our 2.8 release this summer.

Hi Sam,

You're right, InChI itself is not enough to return the exact structure. But InChI + AuxInfo, generated by the InChI program, should be able to return the correct SMILES/mol...

Waiting your release, Aaron, I will see what I can get using the InChi program in an External Tool node.

Nico

 

 

Inch rendering has been added in KNIME Desktop 2.8.

Great news, but sorry if my question is silly but Inchi rendering is in a new node?

In all my tables Inchi are seen as strings and I can not find how to cast them.

The Molecule Type Cast has no Inchi option.