Filter properties after carbons with a hydrogen bond

Groups Cheminformatics
1

Hey Knime forum

I am new user of knime and i have run into a little problem i hope you can help with.

The problem is about filtering a dataset i got. I got a MAE file i want the atom propeties from, i have use "Extract Atom/bond Properties" note from Schrödinger to extract the properties, and i now need to sort them after carbons atoms there have a bond to a hydrogen. I can see there is "bond propeties" available, but i don't know how to use them for filtering my results.

Hope someone on this forum can help me

Casper

2

If all you need to do is discover which molecules have a carbon-hydrogen bond, then a SMARTS filter will accomplish that.   You probably want to use the RDKit substructure filter node, using the SMARTS string [#6;H1,2,3].

Alastair

3

Thank you :)