User: Ldpf

Name: Ldpf

Joined: Wednesday 25 July 2012 20:01:10 (UTC)

Last seen: Friday 27 July 2012 10:52:57 (UTC)

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Location: Cambridge, United Kingdom

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Field/Industry: Bioinformatics & Chemoinformatics

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European Bioinformatics Institute

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KNIME

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Ldpf

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

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