Creates a MOL file (in memory or on disk) for a compound specified by the compound ID or by a SMILES code.
The compound ID or a SMILES code.
If the filename is set, the file is written directly to disk using the specified filename. Otherwise, it is returned as a text array.
The function invokes OpenBabel (and therefore needs a correctly set
OpenBabel path in the RMassBank settings), using the SMILES code retrieved
findSmiles or using the SMILES code directly. The current
implementation of the workflow uses the latter version, reading the SMILES
code directly from the MassBank record itself.
A character array containing the MOL/SDF format file, ready to be written to disk.
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# Benzene: ## Not run: createMolfile("C1=CC=CC=C1") ## End(Not run)
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