All content

Search filter terms
Filter by category
Filter by type
Filter by tag
Filter by user
Filter by licence
Results per page:
Sort by:
Showing 1 result.
Tag: cdk User: Ldpf Licence: by-sa
Uploader

Workflow 13C NMR spectra prediction (2)

Thumb
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: User Ldpf

Results per page:
Sort by: