Identifying Molecular and Electronic Rearrangements

Hello all,

I need your help to solve a very big problem: I am working with a very large list of 'dirty' reactions (10^5).

I tried to clean them by using a simple Carbon count algorithm to balance reactants and products, but, through this method, I cannot identify those reactions that are simple electronic shiftings (e.g. pi-rearrangements) or atomic rearrangements because they don't change in terms of total number of carbons.

Any suggestions to do it?

Thanks of your help with this.

Giammy

Hi Giammy,

I'm not aware of a single node solution to the problem. That might be something that you'd like to consider using the Java Snippet nodes and e.g. RDKit. See the following Blogpost for some tips: https://www.knime.org/blog/using-custom-data-types-with-the-java-snippet-node

Best,

Jon

Hello Jon,

Thanks for this information. I am going to try to develop something using this combination between objects and snippets.

 

Best,

Giammy