Greg Landrum
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03ecdbc1cc
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fix and test issue 3525000
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2012-05-09 13:13:46 +00:00 |
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Greg Landrum
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e7d25d7973
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tests passing except reactions
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2012-04-21 04:40:55 +00:00 |
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Greg Landrum
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c6aefe9912
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fix and test issue 3514824
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2012-04-10 04:14:52 +00:00 |
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Greg Landrum
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ee95f8ba65
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fix and test issue 3484552
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2012-02-05 07:27:01 +00:00 |
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Greg Landrum
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dbd78604c8
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fix and test issue 3477283
add a new option for ctab parsing to cause the parser to be less strict about
errors in the file syntax.
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2012-01-22 09:40:54 +00:00 |
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Greg Landrum
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510f68b102
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initial pass at fixing issue 3432136
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2011-11-03 04:13:02 +00:00 |
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Greg Landrum
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59c05266b7
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fix and test issue 3392107. Add first pass at being able to write atom list queries to mol files
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2011-08-16 06:03:27 +00:00 |
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Greg Landrum
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d512e49fff
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partial solution to the chiral phosphorus problem
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2011-07-28 05:22:55 +00:00 |
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Greg Landrum
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f6ff447b0b
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fix and test issue 3376319
NOTE: the R/S labels that one gets for phosphates do not match those from chemdraw/marvin
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2011-07-23 16:53:04 +00:00 |
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Greg Landrum
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8b077509e9
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another piece of Issue3375684
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2011-07-23 04:47:17 +00:00 |
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Greg Landrum
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67eccc1620
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fix and tests Issue3375684
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2011-07-23 03:49:36 +00:00 |
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Greg Landrum
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951f4b7fd3
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fix and tests sf.net issue3375647
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2011-07-22 15:53:05 +00:00 |
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Greg Landrum
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f61d48cadf
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add some of the inchi rules for ignoring mol file stereochemistry
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2011-07-22 14:21:39 +00:00 |
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Greg Landrum
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10cb677b33
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fix and test Issue3374639
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2011-07-22 10:55:40 +00:00 |
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Greg Landrum
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c7a9903e41
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fix and test issue 3359739
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2011-07-09 04:46:55 +00:00 |
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Greg Landrum
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1df2618213
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fix and test issue 3316600
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2011-06-15 05:34:15 +00:00 |
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Greg Landrum
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f0c0a060a2
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fix and test Issue 3313540
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2011-06-10 03:27:46 +00:00 |
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Greg Landrum
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a7cbd1a818
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better fix for sf.net issue 3313539
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2011-06-09 05:30:45 +00:00 |
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Greg Landrum
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deae1affcb
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provisional fix and test sf.net issue 3313539
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2011-06-08 05:18:14 +00:00 |
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Greg Landrum
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2ffaa92cf7
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fix and test issue3228150;
note that as part of these changes MolToSmiles and MolToSmarts no longer have
side effects on the original molecule.
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2011-03-26 06:51:50 +00:00 |
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Greg Landrum
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5c14f36de7
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partial fix for Issue3228150
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2011-03-25 03:26:03 +00:00 |
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Greg Landrum
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3b3d44db16
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remove exe property from source files
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2011-01-13 04:22:56 +00:00 |
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Greg Landrum
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e703428743
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canonicalization test connected with issue 3154208
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2011-01-11 05:12:19 +00:00 |
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Greg Landrum
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5592e31464
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initial fix and tests for issue 3154208
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2011-01-10 07:11:44 +00:00 |
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Greg Landrum
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f3fbef45c5
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update copyright statements
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2010-09-26 17:04:37 +00:00 |
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Greg Landrum
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5cc9d6ddeb
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fixes and tests for two isotope-related problems:
1) issue 3073163
2) incorrect calculation of AMW with isotopes present
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2010-09-22 13:26:30 +00:00 |
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Greg Landrum
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a09fd9f63a
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cleanup work on file parsers code; add v3K rxn support
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2010-06-03 06:59:48 +00:00 |
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Greg Landrum
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e448b5b7a4
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expand capabilities of v3k ctab parser
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2010-06-02 17:55:35 +00:00 |
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Greg Landrum
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80c0a8825e
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fix issue 3009836; partial fix for issue 3009911
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2010-06-01 17:54:49 +00:00 |
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Greg Landrum
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c235b26126
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fix and test issues 3009756 and 3009836
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2010-06-01 09:39:42 +00:00 |
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Greg Landrum
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2805355f34
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First pass at the rewrite:
this gets rid of all the "preceding atom" code and passes all tests on linux
builds on other OS's and more extensive regression testing is required
|
2010-05-31 14:08:11 +00:00 |
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Greg Landrum
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5ac2d19bfa
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resolve sf.net issue 2963522
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2010-03-10 06:47:33 +00:00 |
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Greg Landrum
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9eccc4521d
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add more flexibility to the R group labelling from mol files
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2010-03-10 05:14:52 +00:00 |
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Greg Landrum
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4b3185e330
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fix a v3k mol file problem
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2010-02-15 12:43:38 +00:00 |
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Greg Landrum
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96adbc11ea
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remove the deprecated assign{Atom,Bond}ChiralCodes functions
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2009-08-02 15:33:08 +00:00 |
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Greg Landrum
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268b08ec17
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fix and test sf.net issue 2804599
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2009-06-11 04:55:44 +00:00 |
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Greg Landrum
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d397d7d7ed
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preliminary handling of v3000 mol blocks
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2009-06-05 06:12:51 +00:00 |
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Greg Landrum
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cfc14cbb8e
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robustify multiple query handling
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2009-05-28 14:14:15 +00:00 |
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Greg Landrum
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477a26b84a
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better handling of Q, A and * queries from CTABs
sf.net issue 2797708
|
2009-05-28 04:37:12 +00:00 |
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Greg Landrum
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6e0d5c0e67
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support parsing atom properties; fix ordering "bug" in property parsing
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2009-05-11 15:27:39 +00:00 |
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Greg Landrum
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71f1a71ca6
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make kekulization optional for mol file writing; fix and test issue 2692246
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2009-03-18 18:55:46 +00:00 |
|
Greg Landrum
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30fe77b609
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initial commit: passes all tests and seems to be faster than the original code
|
2009-02-09 16:19:31 +00:00 |
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Greg Landrum
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2f3b3e251c
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support parity with implicit hs
|
2009-01-26 05:56:28 +00:00 |
|
Greg Landrum
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73fccfd26f
|
add a few simple tests for the mol file parity handling
|
2009-01-21 06:05:13 +00:00 |
|
Greg Landrum
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1a186a2d82
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fix and test issue2413431
|
2008-12-10 09:09:02 +00:00 |
|
Greg Landrum
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bc580ac2e3
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fix and test issue 2337369
|
2008-11-24 07:40:53 +00:00 |
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Greg Landrum
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6d3a9f6fb3
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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 |
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Greg Landrum
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3a040035db
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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 09:36:56 +00:00 |
|
Greg Landrum
|
5e9d1e8307
|
fix and test issue 1965035
|
2008-05-16 05:35:50 +00:00 |
|
Greg Landrum
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384bc8a12b
|
change the way we handle atom-list queries so that they can be properly translated to SMARTS... test that
|
2008-04-10 19:07:18 +00:00 |
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