Molconvert 3D

Ola

I managed to generate the 3D file .mol using
Windows executable with the command:

. Runtime.getRuntime ( ) exec ( "cmd / c
molconvert -3 mol entrada.mol -o out.mol " ) ;

I wonder how do I generate 3D using the Java API ? .

 

MolConverter.Builder mcbld = new MolConverter.Builder();

       
mcbld.addInput("caffeine.mol", "mol");

       
mcbld.setOutput("out.txt", "?");

       
mcbld.setOutputFlags(MolExporter.TEXT);

        MolConverter
mc = mcbld.build();

 

Please,

follow the mol to MarvinSketch :https://www.chemaxon.com/marvin/sketch/index.php

press ctrl+3 or select Structure->Clean3D from the menu for GUI

and for using java API use that: mcbld.clean(3);