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NMR Spectrum similarity search witn SWI-Pr... (1)

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With the SWI-Prolog (currently in experimental stage, and available from GitHub) plugin Prolog programs can be accessed inside Bioclipse’s scripting environment for querying and other processing of RDF triples. The prolog code in this Bioclipse script performs a simple spectrum similarity search based on a list of peak shift values, for which it tries to find spectra that contain peaks values close to those values, within a certian limit (<0.3 ppm in this case). The data which is u...

Created: 2010-03-13 | Last updated: 2010-03-19

Credits: Samuel Lampa

NMR Shift Dereplication benchmark in Jena ... (1)

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Created: 2010-05-14 | Last updated: 2010-05-14

Credits: Samuel Lampa

NMR Shift Dereplication benchmark in Jena ... (1)

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Created: 2010-05-14 | Last updated: 2010-05-14

Credits: Samuel Lampa

NMR Shift Dereplication benchmark in Pelle... (1)

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Created: 2010-05-14 | Last updated: 2010-05-14

Credits: Samuel Lampa

NMR Shift Dereplication benchmark in SWI-P... (1)

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Created: 2010-05-14 | Last updated: 2010-05-14

Credits: Samuel Lampa

NMR Shift Dereplication benchmark in SWI-P... (1)

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Created: 2010-05-14 | Last updated: 2010-05-14

Credits: Samuel Lampa

13C NMR spectra prediction (2)

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This workflow can be used to predict the 13C NMR spectra of a molecule. The generation of the structure of the molecule is done using the IUPAC to Structure node that uses OPSIN to convert the name of the molecule to a structure. Alternativelly, one can read the structure from a file. The spectra prediction is based on the NMRShiftDB implementation and the data used is also from NMRShiftDB. The atom topological environments were represented as Atom Signatures and used to calculate the checmia...

Created: 2012-07-26 | Last updated: 2012-08-10

Credits: Ldpf