Is it possible to have a node which separates a multiple component Indigo column into separate Indigo columns, Component 1 column being the biggest molecule component, Component 2 columns being the next biggest molecule component, etc. This will be useful to remove salts from the main structure.
You may ask, why not just strip them away completely instead of putting them in a new column. They can be handy in a new column as the salt structure (i.e. HCl, Tartrate, etc) can then be converted to conicalised smiles, and grouped with the GroupBy node to look for trends in solubility with different salts, etc.
OK, such a node is not hard to do. We will add it this week (fingers crossed).
The Component Separator node is done. It will be available in tomorrow's nightly build.
Just tried this out on a dataset of 1000 molecules and it was so quick. I am very happy with this, its now so easy to get all the components separated. This was a chemistry gap in KNIME and now you have solved it.
Thanks very much,
Great node indeed! The CDK used to have such a node (connectivity) but just removing the unwanted part big or small wasn’t enough!
Hi. Is it possible to use this node so that I only retain the largest and smalles components?
Well the feature remover node from Indigo has an option to remove the minor component so the largest component is kept. However there is no option to just retain the smallest.