Identifying Molecular and Electronic Rearrangements

Community Groups Cheminformatics
#1

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

#2

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

#3

Hello Jon,

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

 

Best,

Giammy