Brian Kelley 7488840ac4 Fix/urange check (#1506) ...

* Fixes atom documentation

* Fixes #1461

This is a complicated one.  Basically URANGE_CHECK when
used on unsigned integers has a problem when the size of
the range it’s checking is 0.  The standard operations is
to check

URANGE(num, size-1)

Which (for unsigned integers) obviously rolls over.

This fixes all usage cases to be

URANGE(num+1, size)

And fixes the bugs found.  (addBond and the mmff tests)

* Fixes #1461 - Updates URANGE_CHECK to be 0<=x<hi

2017-09-11 21:17:33 +02:00

..

Enumerate

switch from <stdint.h> to <boost/cstdint.h>

2016-11-11 15:17:23 +01:00

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

Fixes sanitizereaction throwing errors with unused rlabels in product template (#1451)

2017-06-14 04:58:50 +02:00

CMakeLists.txt

Turns on -fpermissive for gcc >= 6 and boost < 1.62 (#1225)

2017-01-03 08:21:42 +01:00

DaylightParser.cpp

Add some utils functions to ChemReactions

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

license.txt

fix stupid typo in the copyright

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

MDLParser.cpp

Partial support for reading CXSMILES (#1237)

2017-01-31 13:50:36 -05:00

MoleculeParser.cpp

first pass, using google style

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

PreprocessRxn.cpp

Dev/reaction enumeration (#1111)

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

PreprocessRxn.h

Adds PreprocessReactions

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

Reaction.cpp

Fixes #1387 (#1392)

2017-04-07 11:57:43 -04:00

Reaction.h

Partial support for reading CXSMILES (#1237)

2017-01-31 13:50:36 -05:00

ReactionDepict.cpp

first pass, using google style

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

ReactionFingerprints.cpp

first pass, using google style

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

ReactionFingerprints.h

first pass, using google style

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

ReactionParser.h

first pass, using google style

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

ReactionPickler.cpp

Dev/pickle properties (#1277)

2017-02-09 16:06:01 +01:00

ReactionPickler.h

first pass, using google style

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

ReactionRunner.cpp

Fix/urange check (#1506)

2017-09-11 21:17:33 +02:00

ReactionRunner.h

Expose generateOneProductSet, initProduct and rename the latter to convertTemplateToMol.

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

ReactionUtils.cpp

Add some utils functions to ChemReactions

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

ReactionUtils.h

Add some utils functions to ChemReactions

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

ReactionWriter.cpp

first pass, using google style

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

SanitizeRxn.cpp

Fixes sanitizereaction throwing errors with unused rlabels in product template (#1451)

2017-06-14 04:58:50 +02:00

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

Fixes github #1544 (#1545)

2017-09-11 08:46:42 -04:00

testReactionFingerprints.cpp

first pass, using google style

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