38 Commits

Author	SHA1	Message	Date
Greg Landrum	2d8500b407	Fixes #314	2014-08-21 07:29:09 +02:00
Greg Landrum	8959e07798	Fixes #313 ... NOTE: this still needs testing on machines with older versions of flex/bison	2014-08-19 07:20:04 +02:00
Greg Landrum	d8c523352c	fix a profoundly stupid mistake from an earlier commit	2014-05-10 07:43:30 +02:00
Greg Landrum	f5cf3322fe	code cleanup: removing compiler warnings	2014-05-08 06:06:07 +02:00
Greg Landrum	7eca2ead35	Fixes #149	2014-01-01 09:24:06 +01:00
Greg Landrum	60a68669da	remove more clang warnings	2013-12-02 04:46:46 +01:00
Greg Landrum	0726c3ea9d	changes suggested by Roger S: ... add residueNumber serialNumber -> int add segmentNumber	2013-10-08 05:49:54 +02:00
Greg Landrum	866e43ec2b	add data fields for heteroatom and secondary structure	2013-08-21 04:56:40 +02:00
Greg Landrum	7b805988f1	rename AtomPeptideMonomerInfo->AtomPDBMonomerInfo; ... remove element and charge fields	2013-08-20 17:07:37 +02:00
Greg Landrum	7e1843a2c5	initial set of tests in	2013-08-09 14:07:20 +02:00
Greg Landrum	a4734bbd43	start using the alternate getProp form	2013-07-20 07:26:06 -04:00
Greg Landrum	97dd2d1f44	Fixes #60	2013-07-04 06:47:03 +02:00
Greg Landrum	8adebd6321	Fixes #52	2013-06-19 05:48:30 -04:00
Greg Landrum	ed84596422	fix and test issue 285	2013-02-01 04:12:41 +00:00
Greg Landrum	e55d73fa57	fix and test sf.net issue 280.	2013-01-08 12:56:24 +00:00
Greg Landrum	e7d25d7973	tests passing except reactions	2012-04-21 04:40:55 +00:00
Greg Landrum	162662186d	not working yet	2012-04-19 06:15:40 +00:00
Greg Landrum	d9949b6765	fixes and tests for sf.net issues 3496759, 3496799, and 3496800	2012-03-04 15:37:50 +00:00
Greg Landrum	33ed58db4d	fix and test issue 3316407	2012-02-16 05:09:21 +00:00
Greg Landrum	a99ad44859	clean up some compiler warnings	2011-12-31 15:58:57 +00:00
Greg Landrum	a7a145f3d9	modifications to the pickle binary format to make serialized molecules smaller	2011-03-29 04:35:43 +00:00
Greg Landrum	c3c929f02d	fix and test sf.net issue 3202580	2011-03-08 05:00:01 +00:00
Greg Landrum	3b3d44db16	remove exe property from source files	2011-01-13 04:22:56 +00:00
Greg Landrum	f3fbef45c5	update copyright statements	2010-09-26 17:04:37 +00:00
Greg Landrum	9edbb9909a	more extensive testing of pickler	2010-06-17 05:53:37 +00:00
Greg Landrum	96adbc11ea	remove the deprecated assign{Atom,Bond}ChiralCodes functions	2009-08-02 15:33:08 +00:00
Greg Landrum	c425bc8c03	fix and test sf.net Issue2788233	2009-06-01 13:04:33 +00:00
Greg Landrum	fc6c2b2f9a	fixes to issues 2196817 and 2208994	2008-10-30 06:56:39 +00:00
Greg Landrum	6d3a9f6fb3	Check in a bunch of changes to fix radical handling. ... These are connected to issues 2093420, 2091890, and 2091839 this still needs more testing.	2008-09-23 06:02:02 +00:00
Greg Landrum	029e08d6b4	merge in the changes from the 64 bit port branch r703:717	2008-06-11 05:01:17 +00:00
Greg Landrum	4b44b8fde7	mols with queries weren't writeable into smarts; that's fixed now	2008-03-14 06:46:38 +00:00
Greg Landrum	9c7f33a5c8	merge changes from QuerySerialization_6March2008 branch, revs 555:563, into the trunk;	2008-03-12 06:11:39 +00:00
Greg Landrum	c86ee3fcf6	implement and test feature request 1906758 : ... support dimensionality flag on conformations https://sourceforge.net/tracker/index.php?func=detail&aid=1906758&group_id=160139&atid=814653	2008-03-04 07:06:26 +00:00
Greg Landrum	26c28976c9	some regression objects were not being removed; minor cleanups to molpickler code(e.g. typo fixes)	2007-09-23 06:57:11 +00:00
Greg Landrum	e35d093dc3	modify the depickler so that it no longer has to seek within the stream; ... this increases our flexibility a LOT	2006-11-21 17:48:48 +00:00
Santosh Putta	3061511f68	All typedefs based on points move to point.h - dependancies updated here	2006-10-19 23:37:59 +00:00
Greg Landrum	5d03333c22	setup svn keywords (should have done this before import... grn)	2006-05-06 22:54:39 +00:00
Greg Landrum	75a79b6327	initial import	2006-05-06 22:20:08 +00:00