User 31c047fed8
04-11-2006 00:05:39
Hi,
Is there a way to export a molecule to MDL Chime string format?
I found a method MFileFormatUtil.canBeChimeString which tests whether a string is Chime or not. This made me think that perhaps import and export of Chime strings is supported, even though it is not documented as an import or export format.
The following code gives me a java.lang.IllegalArgumentException:
Cannot export in unknown format "chime"
Is there any way to export to MDL Chime? This is Marvin 4.1.2 on Windows.
Thanks, and have a good weekend.
Is there a way to export a molecule to MDL Chime string format?
I found a method MFileFormatUtil.canBeChimeString which tests whether a string is Chime or not. This made me think that perhaps import and export of Chime strings is supported, even though it is not documented as an import or export format.
The following code gives me a java.lang.IllegalArgumentException:
Cannot export in unknown format "chime"
Code: |
Molecule molecule = (new MolImporter (new File ("indole.mol"), "mol")).read (); System.out.println ("SMILES: " + molecule.toFormat ("smiles")); System.out.println ("CHIME: " + molecule.toFormat ("chime")); SMILES: N1C=CC2=CC=CC=C12 java.lang.IllegalArgumentException: Cannot export in unknown format "chime" |
Is there any way to export to MDL Chime? This is Marvin 4.1.2 on Windows.
Thanks, and have a good weekend.