Stereochemistry remover

Hi,

Is it possible to have a node to flatten any stereochemistry within a molecule.

Thanks,

Simon.

Simon,

Sure. I was thinking of a more general-purpose node called "feature remover", that will have the stereochemistry as one of the options. Will try to do that on this week.

 

Best regards,

Dmitry

Great. Thanks, that would be really good.

Simon.

Simon,

The Feature Remover node is available in today's nightly build. There are separate options for discarding chirality and cis-trans information from the molecules.

Best regards,

Dmitry

Hi Dmitry,

The feature remover node is very powerful and functional. I am really happy with this, its so easy to do a range of things. One thing that some people might want is rather than have separating salts with the component separator (which I really like by the way), it is sometimes useful to just have the main component with the salt stripped away, depending on what analysis you want to do, is that easy to integrate into this node. I appreciate it can be done with the Component Separator and then deleting the extra columns if not needed, but it would be more elegant to include a salt stripper in this node. What do you think ?

These new features you've added to KNIME are really increasing the chemistry functionality with KNIME massively.

Simon.

Simon,

The version 1.0.0.0000948 has the option to remove components other that the biggest. Thank you for the suggestion.

 

Best regards,

Dmitry

Thanks Dmitry for the extra option to remove salts etc it works great. The description in the node for it is a little confusing, would "Remove Minor Components" be a bit more clear to other users, rather than "Components other that the biggest".

Thanks

Simon.

Simon,

Fixed, thanks. Please feel free to point us to any other language issues in Indigo nodes.

 

Best regards,

Dmitry