Greg Landrum
8efd65111a
allow molblock generation to work even if rings have not be found
2012-05-24 15:02:31 +00:00
Greg Landrum
43dc95bfea
fix issue 3528136
2012-05-20 08:54:08 +00:00
Greg Landrum
4536db1630
document the known remaining failure point
2012-05-09 14:54:27 +00:00
Greg Landrum
4b40a7d3f4
a bit more robustification around issue 3525000b
2012-05-09 13:41:22 +00:00
Greg Landrum
03ecdbc1cc
fix and test issue 3525000
2012-05-09 13:13:46 +00:00
Eddie Cao
adbd5c7b18
Several InChI generation fixes, including perchloric acid, isotopic property, chirality loss, stereoany
2011-07-25 06:41:47 +00:00
Greg Landrum
f6ff447b0b
fix and test issue 3376319
...
NOTE: the R/S labels that one gets for phosphates do not match those from chemdraw/marvin
2011-07-23 16:53:04 +00:00
Greg Landrum
8b077509e9
another piece of Issue3375684
2011-07-23 04:47:17 +00:00
Greg Landrum
67eccc1620
fix and tests Issue3375684
2011-07-23 03:49:36 +00:00
Greg Landrum
951f4b7fd3
fix and tests sf.net issue3375647
2011-07-22 15:53:05 +00:00
Greg Landrum
f61d48cadf
add some of the inchi rules for ignoring mol file stereochemistry
2011-07-22 14:21:39 +00:00
Greg Landrum
10cb677b33
fix and test Issue3374639
2011-07-22 10:55:40 +00:00
Greg Landrum
8734dc86c8
cleanup
2011-03-30 03:28:35 +00:00
Greg Landrum
5c14f36de7
partial fix for Issue3228150
2011-03-25 03:26:03 +00:00
Greg Landrum
f3fbef45c5
update copyright statements
2010-09-26 17:04:37 +00:00
Greg Landrum
80c0a8825e
fix issue 3009836; partial fix for issue 3009911
2010-06-01 17:54:49 +00:00
Greg Landrum
c235b26126
fix and test issues 3009756 and 3009836
2010-06-01 09:39:42 +00:00
Greg Landrum
2805355f34
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
Greg Landrum
268b08ec17
fix and test sf.net issue 2804599
2009-06-11 04:55:44 +00:00
Greg Landrum
e05580e495
This is a sizeable one: change the way BGL is used so that atoms and bonds are stored as bundled properties
...
instead of using the property map interface.
A nice side-effect is that the wart of having to use property maps to loop over bonds or atom neighbors
is now gone.
This potentially breaks lots of client C++ code.
2009-02-11 20:19:25 +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
5e9d1e8307
fix and test issue 1965035
2008-05-16 05:35:50 +00:00
Greg Landrum
65d1d8d63b
we should be able to generate mol files even without reasonable conformers
2008-02-29 07:47:16 +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
66ec16dedf
Fix and test sf.net bug 1725068:
...
http://sourceforge.net/tracker/index.php?func=detail&aid=1725068&group_id=160139&atid=814650
2007-06-06 17:25:08 +00:00
Greg Landrum
db1b02febf
fix and test for sf.net issue 1718794
...
http://sourceforge.net/tracker/index.php?func=detail&aid=1718794&group_id=160139&atid=814650
2007-05-14 17:27:59 +00:00
Greg Landrum
9bd4c59606
substantial optimization of SD/mol file parsing;some reformattig
2007-03-20 21:06:37 +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
