Reads an FSK object from an FSKX file.
Remove unneeded or verbose table attachments from a qcml file.
Converts different transition files for targeted proteomics / metabolomics analysis.
Scale intensities per spectrum to either sum to 1 or have a maximum of 1.
Generates 2D coordinates for CDK cells
Applies a substructure filter to an input RDKit Mol column
Removes noise from profile spectra by using a Savitzky Golay filter (on uniform (equidistant) data).
SDF Concatenate
The XLS Control Table Merger combines two or more control tables. You can either append all tags, or overwrite the information from the first control table […]
Generates the Murcko scaffold for an input RDKit Mol column
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