molfile

Thus it would be trivial to write an application which took a bunch of sketch files either from a database or from a folder on your hard drive and from them generate input files for QSAR in either SMILES or molfile format.

Bioclipse-JChemPaint Egon Willighagen 2009

For example, a we can have a single molecule in MDL molfile and in CML.

Archive 2009-04-01 Egon Willighagen 2009

James - I second Noel's request for copy/past molfile.

Bioclipse-JChemPaint Egon Willighagen 2009

The MDL molfile for structure 55 is available from the bug report I filed against Bioclipse.

Bioclipse-JChemPaint #2 Egon Willighagen 2009

I have to agree a little with the first comment about clipboard interactions in general, but Symyx Draw puts data on the clipboard in several formats at once: these formats are published and at very least Chem3D should be able to use a molfile.

Bioclipse-JChemPaint Egon Willighagen 2009

The MDL molfile for structure 55 is available from the bug report I filed against Bioclipse.

Archive 2009-07-01 Egon Willighagen 2009

It offers the ability to copy molfile, SMILES and ChimeString encoded molfile to windows clipboard as text.

Bioclipse-JChemPaint Egon Willighagen 2009

For example, a we can have a single molecule in MDL molfile and in CML.

Multiple inheritence for content types? Egon Willighagen 2009

Extend this with openBabel and you could get the data in whatever format you need assuming SMILES or molfile are no good.

Bioclipse-JChemPaint Egon Willighagen 2009

A MDL molfile is an example document with one model, while a MDL SD file would be a document with more than one model.

Archive 2007-07-01 Egon Willighagen 2007