Export to SDFile,not from database table

User fc7e70056e

03-06-2009 08:24:43

example: there is a map


map.put("structure",new Molecule(...) );


map.put("name","benzene");


is there any method to export the map into SDFile.

ChemAxon e274e1bada

03-06-2009 10:07:47

I have moved this topic to the correct forum. The experts will respond soon.


Regards, Edvard

User ef5e605ae6

05-06-2009 11:04:57

If your "structure" field contains the main structure, then use mol = new Molecule(). (In SDfile format, you can only store the main structure, additional structure fields are not allowed.) You can set other, string type properties in your map using mol.setProperty(key, value). Then the name field will also appear among the SDF fields. If you want it to appear in the first line of the molfile inside the SDfile, then use the mol.setName method instead. You can get the SDfile representation of the molecule using mol.exportToFormat("sdf") or by using the MolExporter class.