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

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

..

testExecs

initial import

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

CMakeLists.txt

Fixes #298

2014-07-23 05:31:16 +02:00

esmiles.flex

initial import

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

esmiles.y

initial import

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

lex.yysmarts.cpp.cmake

Code/RDBoost/Exceptions.h moved to Code/RDGeneral

2015-03-16 23:06:50 +01:00

lex.yysmiles.cpp.cmake

Code/RDBoost/Exceptions.h moved to Code/RDGeneral

2015-03-16 23:06:50 +01:00

main.cpp

remove exe property from source files

2011-01-13 04:22:56 +00:00

primes.h

update copyright statements

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

regress.txt

initial import

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

runflex.sh

initial import

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

smamain.cpp

remove exe property from source files

2011-01-13 04:22:56 +00:00

smarts.ll

Code/RDBoost/Exceptions.h moved to Code/RDGeneral

2015-03-16 23:06:50 +01:00

smarts.tab.cpp.cmake

Dictionary access is saniztized and optimized.

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

smarts.tab.hpp.cmake

Fixes #378

2014-11-10 04:54:32 +01:00

smarts.yy

Dictionary access is saniztized and optimized.

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

SmartsWrite.cpp

merge with master

2015-01-22 06:30:51 -05:00

SmartsWrite.h

update copyright statements

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

smatest.cpp

Dictionary access is saniztized and optimized.

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

smiles.ll

Code/RDBoost/Exceptions.h moved to Code/RDGeneral

2015-03-16 23:06:50 +01:00

smiles.tab.cpp.cmake

Dictionary access is saniztized and optimized.

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

smiles.tab.hpp.cmake

Fixes #378

2014-11-10 04:54:32 +01:00

smiles.yy

Dictionary access is saniztized and optimized.

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

SmilesParse.cpp

support empty SMILES and SMARTS strings

2015-04-02 11:11:09 +02:00

SmilesParse.h

add string replacements to smiles and smarts parsers

2011-05-22 10:45:14 +00:00

SmilesParseOps.cpp

Dictionary access is saniztized and optimized.

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

SmilesParseOps.h

basic smiles memory consumption

2014-11-01 04:03:38 +01:00

SmilesWrite.cpp

Bugfix in SmilesWrite and some additional tests for getMolFrags function

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

SmilesWrite.h

fragment smiles construction added. NOTE that bond symbols are no longer used in the canonicalization

2015-01-04 08:32:28 +01:00

test_list.py

now all tests pass here as well

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

test.cpp

Bugfix in SmilesWrite and some additional tests for getMolFrags function

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