In Java-API: I'm loading an sd-file, calculate a property and then I want to add that property to the molecule and write it to the output sd-file.
I've seen an example for pybel but these convenience methods are not in the java api. The problem I have is associating the calculated value with the according molecule. How can I do this? -- View this message in context: http://forums.openbabel.org/Adding-Property-to-molecule-and-write-to-sd-file-tp4656905.html Sent from the General discussion mailing list archive at Nabble.com. ------------------------------------------------------------------------------ Shape the Mobile Experience: Free Subscription Software experts and developers: Be at the forefront of tech innovation. Intel(R) Software Adrenaline delivers strategic insight and game-changing conversations that shape the rapidly evolving mobile landscape. Sign up now. http://pubads.g.doubleclick.net/gampad/clk?id=63431311&iu=/4140/ostg.clktrk _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
