greg landrum 22a879dca4 this should have been noticed for #1767

2018-04-10 08:17:58 +02:00

..

Enumerate

this should have been noticed for #1767

2018-04-10 08:17:58 +02:00

testData

Dev/reaction enumeration (#1111)

2016-11-05 14:42:52 +01:00

tutorial

Dev/reaction enumeration (#1111)

2016-11-05 14:42:52 +01:00

Wrap

make the build work even if boost::serialization is disabled (#1767)

2018-03-06 11:47:06 -05:00

CMakeLists.txt

make the build work even if boost::serialization is disabled (#1767)

2018-03-06 11:47:06 -05:00

DaylightParser.cpp

a number of other small changes from manually reviewing the PR

2017-04-22 17:24:57 +02:00

license.txt

fix stupid typo in the copyright

2007-09-29 06:34:30 +00:00

MDLParser.cpp

clang-tidy output

2017-04-22 17:09:24 +02:00

MoleculeParser.cpp

Removes ATOM/BOND_SPTR in boost::graph in favor of raw pointers (#1713)

2018-01-07 14:19:47 -05:00

PreprocessRxn.cpp

Switch from boost::thread to std::thread (#1745)

2018-02-22 03:43:07 +01:00

PreprocessRxn.h

Adds PreprocessReactions

2016-04-28 16:33:50 -04:00

Reaction.cpp

Removes ATOM/BOND_SPTR in boost::graph in favor of raw pointers (#1713)

2018-01-07 14:19:47 -05:00

Reaction.h

Dev/substructlibrary docs (#1620)

2017-11-27 19:34:18 +00:00

ReactionDepict.cpp

run clang-format with c++-11 style over that

2017-04-22 17:19:10 +02:00

ReactionFingerprints.cpp

Fixes #1776 (#1780)

2018-03-20 10:10:40 -04:00

ReactionFingerprints.h

Fixes #1776 (#1780)

2018-03-20 10:10:40 -04:00

ReactionParser.h

first pass, using google style

2015-11-14 14:58:11 +01:00

ReactionPickler.cpp

clang-tidy output

2017-04-22 17:09:24 +02:00

ReactionPickler.h

first pass, using google style

2015-11-14 14:58:11 +01:00

ReactionRunner.cpp

Removes ATOM/BOND_SPTR in boost::graph in favor of raw pointers (#1713)

2018-01-07 14:19:47 -05:00

ReactionRunner.h

Expose generateOneProductSet, initProduct and rename the latter to convertTemplateToMol.

2016-01-27 11:14:50 -05:00

ReactionUtils.cpp

run clang-format with c++-11 style over that

2017-04-22 17:19:10 +02:00

ReactionUtils.h

Add some utils functions to ChemReactions

2016-04-01 10:14:21 +02:00

ReactionWriter.cpp

Removes ATOM/BOND_SPTR in boost::graph in favor of raw pointers (#1713)

2018-01-07 14:19:47 -05:00

SanitizeRxn.cpp

send a string, not a stringstream, to the log message

2017-11-15 06:47:49 +01:00

SanitizeRxn.h

Fix/sanitizerxn merge hs (#1367)

2017-03-20 14:30:36 +00:00

test_list.py

Issue1071/yapf (#1078)

2016-09-23 04:58:46 +02:00

testReaction.cpp

Start using "*" instead of "[*]" in SMILES (#1788)

2018-03-23 15:52:52 -04:00

testReactionFingerprints.cpp

clang-tidy output

2017-04-22 17:09:24 +02:00