substructure search SMARTS query - structure not redrawn

HITS-SDBV / nmtrypi-seek

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substructure search SMARTS query - structure not redrawn #4

Open nwoetzel opened 7 years ago

nwoetzel commented 7 years ago

When using wildcards in a SMARTS substructure search, the JSME editor cannot draw the structure. JSME uses Openchemlib.js to convert SMILES/SMARTS to structures. This does not always work for wildcards as it seems, e.g.:

*C -> AC
AC causes error when pasting A structure with an 'any atom' can be drawn that gives that smile: *1cncnc1 but this cannot be converted by jsem/openchemlib back to the structure

nwoetzel commented 7 years ago

Also CDK cannot help, since the SMARTSParser.parse returns an IAtomQueryContainer which cannot be used in MoleculeWriter; and there is no way yet to convert IAtomQueryContainer to an IAtomContainer (that I know of)