Greg Landrum ceb9953e6a robustify the #577 tests

2015-08-24 20:38:04 +02:00

..

Wrap

robustify the #577 tests

2015-08-24 20:38:04 +02:00

CMakeLists.txt

use SP3 params as default for sulfur; add tests for #485;

2015-04-21 06:48:52 +02:00

GasteigerCharges.cpp

use SP3 params as default for sulfur; add tests for #485;

2015-04-21 06:48:52 +02:00

GasteigerCharges.h

move the _VSA descriptors into C++

2011-03-21 05:02:12 +00:00

GasteigerParams.cpp

fix github-20

2013-04-20 05:59:18 +00:00

GasteigerParams.h

throw sensible exceptions from the gasteiger param code (part of #485)

2015-04-21 06:28:11 +02:00

test1.cpp

use SP3 params as default for sulfur; add tests for #485;

2015-04-21 06:48:52 +02:00