Checks structures and tries to normalize them, if necessary.
Applies a reaction to two RDKit Mol columns
Enter primary and secondary model formulas
Scores potential phosphorylation sites in order to localize the most probable sites.
Bean Shell
Protein-protein cross-linking identification using labeled linkers.
Estimates peptide probabilities using a decoy search strategy. WARNING: This util is deprecated.
Converts between different MS file formats.
Holistic descriptors described by Todeschini et al. The descriptors are based on a number of atom weightings. There are 5 different possible weightings […]
Generates the Murcko scaffold for an input RDKit Mol column
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