Greg Landrum 06478b7779 Merge remote-tracking branch 'origin/NewCanonicalization_24July2014'

2014-08-23 02:03:52 +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

Fixes #314

2014-08-21 07:29:09 +02:00

lex.yysmiles.cpp.cmake

update .cmake files corresponding to flex/bison source changes

2014-01-04 16:49:14 +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

Fixes #314

2014-08-21 07:29:09 +02:00

smarts.tab.cpp.cmake

Fixes #314

2014-08-21 07:29:09 +02:00

smarts.tab.hpp.cmake

Fixes #314

2014-08-21 07:29:09 +02:00

smarts.yy

Fixes #314

2014-08-21 07:29:09 +02:00

SmartsWrite.cpp

Merge remote-tracking branch 'origin/NewCanonicalization_24July2014'

2014-08-23 02:03:52 +02:00

SmartsWrite.h

update copyright statements

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

smatest.cpp

Fixes #314

2014-08-21 07:29:09 +02:00

smiles.ll

Fixes #136

2013-10-21 05:55:42 +02:00

smiles.tab.cpp.cmake

smiles parser optimization for those without bison

2014-01-27 17:56:22 +01:00

smiles.tab.hpp.cmake

smiles parser optimization for those without bison

2014-01-27 17:56:22 +01:00

smiles.yy

Fix Bison 3.x incopability. Patch by Daniel Leidert <dleidert@debian.org>. Debian Bug: http://bugs.debian.org/733359

2014-02-26 14:46:26 +01:00

SmilesParse.cpp

more on #204

2014-02-06 06:43:28 +01:00

SmilesParse.h

add string replacements to smiles and smarts parsers

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

SmilesParseOps.cpp

cleanup the AddFragToMol() code a bit to support multiple bookmarked atoms

2014-01-01 18:12:49 +01:00

SmilesParseOps.h

update copyright statements

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

SmilesWrite.cpp

backup commit; this does not completely work yet

2014-08-03 08:01:58 +02:00

SmilesWrite.h

initial version of MolFragmentToSmiles

2012-05-19 03:50:31 +00:00

test_list.py

now all tests pass here as well

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

test.cpp

Fixes #298

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