Manuel Schwarze

Newer demo: http://rdkit.blogspot.com/2018/10/using-new-fingerprint-bit-rendering-code.html

Thinking in depth about it showed that implementing this as suggested would break backward compatibility of all RDKit calculation nodes. The current settings controlling the behavior are "New column name"...

@greglandrum, a few questions: 1. What would be the parameters that we want to support beside the input Mol column? 2. Is there a way to know the maximum number...

@bp-kelley, feel free to answer as well

@greglandrum 1. Thanks. Much clearer now. 2. Before filling columns in KNIME I need to create them, but at that time the RGroupDecomp did not run yet. It is complicated...

Hi Greg, We are using KNIME 3.3.4 with the NIBR build of the RDKit Nodes. I had deployed a hotfix in April I believe, so it would have the March...

The answer is in human-readable form: It uses an 1024 bit Pattern fingerprint (as defined here: https://github.com/rdkit/knime-rdkit/blob/master/org.rdkit.knime.nodes/src/org/rdkit/knime/nodes/rdkfingerprint/FingerprintType.java#L766-L802). It is defined here in the source code: https://github.com/rdkit/knime-rdkit/blob/master/org.rdkit.knime.nodes/src/org/rdkit/knime/nodes/moleculesubstructfilter/RDKitMoleculeSubstructFilterNodeModel.java#L177-L179 /** Settings used to...