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4 Commits

Author SHA1 Message Date
Greg Landrum
cb710340a1 Support ETKDG from within the SWIG wrappers (#1010) 
* add test files

* add seed to the mol name so that it is obvious

* add support (and tests) for ETKDG to Java
 2016-08-08 11:08:55 +02:00
Greg Landrum
40908a43da mmff into SWIG wrapper. first tests 
note: these changes remove some direct ff-manipulation functionality that was
present previously
 2013-10-12 16:24:18 +02:00
Greg Landrum
0b83ef0097 get java tests working 2013-09-24 07:55:11 -04:00
Greg Landrum
c7ef21088b add initial version of new swig wrappers 2011-04-07 05:22:00 +00:00