DavidACosgrove 472c77ac20 Made changes as requested in review of PR. ...

Most notably, added test cases for C++ and Python which just make sure
the code runs without crashing, no comparison of results with
existing test files.

2016-12-17 17:46:46 +00:00

..

1XP0_ligand.sdf

Made changes as requested in review of PR.

2016-12-17 17:46:46 +00:00

7UPJ_default.mol

test data for structure sampling and mimic 3D

2007-03-13 02:47:52 +00:00

7UPJ_mimic3D_1.mol

test data for structure sampling and mimic 3D

2007-03-13 02:47:52 +00:00

7UPJ_mimic3D_2.mol

test data for structure sampling and mimic 3D

2007-03-13 02:47:52 +00:00

7UPJ_spread.mol

test data for structure sampling and mimic 3D

2007-03-13 02:47:52 +00:00

7UPJ_xtal.mol

test data for structure sampling and mimic 3D

2007-03-13 02:47:52 +00:00

cis_trans_cases.csv

initial import

2006-05-06 22:20:08 +00:00

cis_trans_cases.sdf

partially tested fix for sf.net bug 1894348

2008-02-15 16:13:12 +00:00

first_200.python.sdf

these are not perfect, but most look ok.

2007-08-05 06:26:45 +00:00

first_200.tpsa.csv

initial import

2006-05-06 22:20:08 +00:00

hs_crash.mol

partially tested fix for sf.net bug 1894348

2008-02-15 16:13:12 +00:00