Greg Landrum
deed4a9acf
Merge branch 'Issue194_V3000MolWriter'
...
Conflicts:
Code/GraphMol/Chirality.cpp
Code/GraphMol/FileParsers/test1.cpp
2014-01-22 07:07:27 +01:00
Greg Landrum
5dca39e2f7
Fixes #187
2014-01-11 05:38:11 +01:00
Greg Landrum
0ce8f23c6e
further R group handling
2014-01-10 04:24:22 +01:00
Greg Landrum
4b72d1b153
add (non-standard) handling of R groups to v3k mol parser
2014-01-08 05:22:15 +01:00
Greg Landrum
763543ef70
a couple more tweaks from Jan
2014-01-07 05:55:54 +01:00
Greg Landrum
11af614ebc
more cleanups of this stuff
2014-01-01 17:35:35 +01:00
Greg Landrum
64366007e1
more C++ style cleanups
2014-01-01 17:16:25 +01:00
Greg Landrum
355556b7de
get atom lists working
2013-12-29 07:05:25 +01:00
Greg Landrum
0b8bd3079d
fix isotope handling in V3K
2013-12-28 07:37:52 +01:00
Greg Landrum
d280c90117
a few more tests and a fix to not print empty bond blocks
2013-12-26 07:40:16 +01:00
Greg Landrum
9e91538d64
get rgroups working
2013-12-25 08:18:44 +01:00
Greg Landrum
329841d9ba
add some tests; add radicals to output
2013-12-24 06:56:12 +01:00
Greg Landrum
2ee9f1c02a
add to python wrapper
2013-12-23 06:43:12 +01:00
Greg Landrum
7e5222a369
minor updates
2013-12-23 06:35:09 +01:00
Greg Landrum
73b9cabcbc
initial version from Jan Holst Jensen
2013-12-23 06:32:46 +01:00
Greg Landrum
e51d2c1020
Fixes #118
2013-10-05 16:19:02 +02:00
Greg Landrum
d80ab78f70
initial pass at this
2013-07-15 17:04:15 +02:00
Greg Landrum
f592d40997
apply Roger's patch
2013-07-15 16:03:10 +02:00
Greg Landrum
c36547010a
Fix #64
2013-07-09 05:40:55 +02:00
Greg Landrum
e8624ca6c4
patch from Roger S to include CTAB aliases
2013-03-17 15:24:58 +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
ee95f8ba65
fix and test issue 3484552
2012-02-05 07:27:01 +00:00
Greg Landrum
59c05266b7
fix and test issue 3392107. Add first pass at being able to write atom list queries to mol files
2011-08-16 06:03:27 +00:00
Greg Landrum
c7a9903e41
fix and test issue 3359739
2011-07-09 04:46:55 +00:00
Greg Landrum
739a989617
improve error message
2011-07-09 03:22:24 +00:00
Greg Landrum
f0c0a060a2
fix and test Issue 3313540
2011-06-10 03:27:46 +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
0e9dc3f8c7
improvements to query writing to mol files
2010-06-05 13:44:08 +00:00
Greg Landrum
c235b26126
fix and test issues 3009756 and 3009836
2010-06-01 09:39:42 +00:00
Greg Landrum
5ac2d19bfa
resolve sf.net issue 2963522
2010-03-10 06:47:33 +00:00
Greg Landrum
96adbc11ea
remove the deprecated assign{Atom,Bond}ChiralCodes functions
2009-08-02 15:33:08 +00:00
Greg Landrum
71f1a71ca6
make kekulization optional for mol file writing; fix and test issue 2692246
2009-03-18 18:55:46 +00:00
Greg Landrum
2f3b3e251c
support parity with implicit hs
2009-01-26 05:56:28 +00:00
Greg Landrum
35de73dff0
prelim parity handling, no testing yet
2009-01-20 06:40:36 +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
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
134a78c700
improve handling of dummies in mol files
2008-08-28 09:28:12 +00:00
Greg Landrum
7e0916f7b3
additional tests for sf.net bug 1934360.
...
fix and test bug 1940646.
a bit of refactoring of the aromaticity code
2008-04-12 13:48:46 +00:00
Greg Landrum
61b05af6fc
Modify suppliers and parsers so that they don't throw
...
exceptions into python when reading a bad molecule. (Feature
request 1932875)
Modify constructors for both suppliers and parsers so that
throw BadFileExceptions if they cannot open the file. (Feature
request 1938303)
2008-04-09 03:33:49 +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
3c57caabfb
partially tested fix for sf.net bug 1894348
2008-02-15 16:13:12 +00:00
Greg Landrum
f746f26165
remove a compiler warning;stop using sprintf when writing mol files
2008-02-14 07:32:08 +00:00
Greg Landrum
aefdd50def
remove a compiler warning
2008-01-04 07:18:42 +00:00
Greg Landrum
3e7dbcf66a
start to add better support for MDL mol files.
...
this is sf.net issue 1756962: https://sourceforge.net/tracker/?func=detail&atid=814653&aid=1756962&group_id=160139
2007-07-19 16:41:11 +00:00
Greg Landrum
05efa716e3
fix a core leak
2006-11-16 05:00:02 +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
