Applies a substructure filter to an input RDKit Mol column
Compares two files, tolerating numeric differences.
Extract points from pharmacophore
Creates an FSK object
Finds mass spectrometric peaks in profile mass spectra.
Performs de novo sequencing of peptides from MS/MS data with Novor.
Writes ComBase CSV files
Reads QC Total Ion Current (TIC) information from a CSV file generated with the QCExporter.
Merges two qcml files together.
Returns the result of the prediction: true positive, true negative, false positive, false negative.
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Please note that this is only about NodePit. We do not provide general support for KNIME — please use the KNIME forums instead.