comparison matchms_fingerprint_similarity.xml @ 10:5be32c7ce669 draft

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a

9:1d3ee4f9f63d

            Molecular fingerprints are a digital representation of a molecule based on specific patterns, such as substructures or physicochemical properties.
            They usually have a fixed length with each entry representing the presence or absence of a certain attribute.
            Similarity between molecular fingerprints can serve as a proxy for structural similarity and can therefore be used to compare molecules.

        .. rubric:: **Footnotes**
        .. [1] SQL join types explained on LearnSQL_.
        .. [2] Fingerprint - the `daylight fingerprint`_ is used to compute chemical similarity.
               Fingerprints are derived from SMILES or InChI structure notations present in the spectrum metadata.
        
        .. _LearnSQL: https://learnsql.com/blog/sql-joins-types-explained/
        .. _daylight fingerprint: https://www.daylight.com/dayhtml/doc/theory/theory.finger.html
        
        @HELP_matchms@
    </help>

10:5be32c7ce669

            Molecular fingerprints are a digital representation of a molecule based on specific patterns, such as substructures or physicochemical properties.
            They usually have a fixed length with each entry representing the presence or absence of a certain attribute.
            Similarity between molecular fingerprints can serve as a proxy for structural similarity and can therefore be used to compare molecules.

        .. rubric:: **Footnotes**
        .. [1] SQL join types explained on W3School_.
        .. [2] Fingerprint - the `daylight fingerprint`_ is used to compute chemical similarity.
               Fingerprints are derived from SMILES or InChI structure notations present in the spectrum metadata.
        
        .. _W3School: https://www.w3schools.com/sql/sql_join.asp
        .. _daylight fingerprint: https://www.daylight.com/dayhtml/doc/theory/theory.finger.html
        
        @HELP_matchms@
    </help>