Greg Landrum
f5cf3322fe
code cleanup: removing compiler warnings
2014-05-08 06:06:07 +02:00
Greg Landrum
75be63fd6b
merge with trunk
2014-02-09 05:00:18 +01:00
Greg Landrum
9f4471f872
more on #204
...
A few other cleanups
2014-02-06 06:43:28 +01:00
Greg Landrum
64366007e1
more C++ style cleanups
2014-01-01 17:16:25 +01:00
Greg Landrum
0f92877061
stop messing up aromaticity and hybridization;
...
all tests pass, but this is definitely not the most efficient thing.
2013-11-30 08:07:09 +01:00
Greg Landrum
a4734bbd43
start using the alternate getProp form
2013-07-20 07:26:06 -04:00
Greg Landrum
294cb24de4
fix and test issue 266
2012-11-17 07:39:39 +00:00
Greg Landrum
b67dd0f437
another bit of fixing sf.net issue 249
2012-09-01 04:06:02 +00:00
Greg Landrum
2d7315e8d4
fix and test sf.net issue 249
2012-08-30 05:45:59 +00:00
Greg Landrum
b5d1ad394e
accelerate FastFindRings
2012-08-29 02:28:03 +00:00
Greg Landrum
c6aefe9912
fix and test issue 3514824
2012-04-10 04:14:52 +00:00
Greg Landrum
acb61df900
update/reformat
2012-01-17 03:25:58 +00:00
Greg Landrum
3eeb1bf30c
initial version of a DFS-based ring finder
2012-01-02 15:34:43 +00:00
Greg Landrum
a99ad44859
clean up some compiler warnings
2011-12-31 15:58:57 +00:00
Greg Landrum
044fda398b
further ring-finding algorithmic changes to fix issue 3185548
2011-02-19 04:35:53 +00:00
Greg Landrum
aa1610797e
initial fix for Issue3184458, more work should still be done here.
2011-02-18 06:31:31 +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
29c10590b4
change the ring-invariant computation scheme:
...
The original version using products of primes broke down for proteins (or things with
large numbers of atoms) since collisions were quite possible.
Switched to using a hashing scheme; collisions are also possible here, but are even
less likely.
2010-08-14 06:21:47 +00:00
Greg Landrum
c462060d32
additional error checking
2010-04-19 07:45:52 +00:00
Greg Landrum
15add642cf
fix sf.net issue 2983794
2010-04-08 13:39:40 +00:00
Greg Landrum
78d4f044f4
a bit of cleanup
2010-02-08 08:05:43 +00:00
Greg Landrum
13f0ad4b64
some optimization work
2010-02-07 17:02:01 +00:00
Greg Landrum
fc2804e4c6
initial pass at fixes and a test for issue 2840217
2009-08-21 18:18:22 +00:00
Greg Landrum
621b99f225
some optimization work
2009-05-10 04:10:29 +00:00
Greg Landrum
023f7b4f0f
Merge changes from the iterative chirality branch:
...
https://rdkit.svn.sourceforge.net/svnroot/rdkit/branches/IterativeChirality_20Aug2008
into the trunk.
This covers revs 798-828.
Dependent chirality should now be correctly handled, but the
handling of ring stereochemistry, i.e. things like:
C[C@H]1CC[C@H](C)CC1
is still not 100% correct.
2008-09-19 09:40:15 +00:00
Greg Landrum
daba8343eb
code cleanups
2008-05-07 04:16:17 +00:00
Greg Landrum
a788e29511
merge the changes from the CanonicalizerRework30Nov branch in.
...
The changes are revs 451:498.
2008-01-30 14:53:04 +00:00
Greg Landrum
98b90f2ae9
- fix sf.net issue 1836223: "r" misinterpreted in SMARTS queries
...
http://sourceforge.net/tracker/index.php?func=detail&aid=1836223&group_id=160139&atid=814650
- some general code cleanups in the query handling
(needs to be tested on windows)
2008-01-15 06:43:09 +00:00
Greg Landrum
83a9f21547
catch problems caused by sf.net Issue1836576 and throw an exception instead of an invariant error; this is not a real fix, which will require a re-examination of the ring-finding code.
2007-11-23 06:13:11 +00:00
Santosh Putta
3f7cbf7e61
RDKitBase inclue fixed to include from this dir
2007-06-18 02:59:27 +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
