Hi, I just noticed that the OpenBabel 3D builder gives different results on each run (see example below). Can I set a seed somehow?
Kind regards, Martin $ echo "CCC" > in.smi $ babel --gen3d -d -ismi in.smi -osdf out1.sdf $ babel --gen3d -d -ismi in.smi -osdf out2.sdf $ diff out1.sdf out2.sdf 5,7c5,7 < 1.0133 0.0853 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 < 2.5323 0.0957 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 < 3.0669 0.6071 -1.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 --- > 1.0641 -0.0495 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 > 2.5834 -0.0702 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 > 3.1176 -1.0797 -0.9809 C 0 0 0 0 0 0 0 0 0 0 0 0 -- Dipl-Inf. Martin Gütlein Phone: +49 (0)761 203 8442 (office) +49 (0)177 623 9499 (mobile) Email: guetl...@informatik.uni-freiburg.de ------------------------------------------------------------------------------ See everything from the browser to the database with AppDynamics Get end-to-end visibility with application monitoring from AppDynamics Isolate bottlenecks and diagnose root cause in seconds. Start your free trial of AppDynamics Pro today! http://pubads.g.doubleclick.net/gampad/clk?id=48808831&iu=/4140/ostg.clktrk _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
