Nadine Schneider 0cf0dd37ce Bugfix in SmilesWrite and some additional tests for getMolFrags function

2015-04-16 10:53:20 +02:00

..

test_data

initial import

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

testExecs

initial import

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

Wrap

Bugfix in SmilesWrite and some additional tests for getMolFrags function

2015-04-16 10:53:20 +02:00

CMakeLists.txt

merge in a set of changes from Riccardo V. to install .h files as well;

2010-09-04 14:07:22 +00:00

FragCatalogEntry.cpp

Some performance fixes for the new canonicalization

2015-04-15 18:42:29 +02:00

FragCatalogEntry.h

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

FragCatalogUtils.cpp

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

FragCatalogUtils.h

update copyright statements

2010-09-26 17:04:37 +00:00

FragCatGenerator.cpp

update copyright statements

2010-09-26 17:04:37 +00:00

FragCatGenerator.h

remove a compiler warning

2014-05-13 03:47:41 -04:00

FragCatParams.cpp

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

FragCatParams.h

update copyright statements

2010-09-26 17:04:37 +00:00

FragFPGenerator.cpp

code cleanup: removing compiler warnings

2014-05-08 06:06:07 +02:00

FragFPGenerator.h

update copyright statements

2010-09-26 17:04:37 +00:00

test1.cpp

update to new canonicalization

2014-12-31 06:39:41 +00:00

test_list.py

now all tests pass here as well

2009-02-03 05:26:10 +00:00