Greg Landrum
b45423be3e
rename makeAtomNumEqualsQuery() to makeAtomNumQuery()
2013-12-14 09:14:57 +01:00
Greg Landrum
3e29434ecf
add locale lock to mol2 and tdt parsers as well
2013-12-01 06:40:02 +01:00
Greg Landrum
1acae67cba
Merge branch 'master' into PDB_29September2013
2013-10-08 05:51:57 +02:00
malteseunderdog
9e6f68255f
Removed some superfluous changes (was including SmilesParse for
...
visual testing, extra whitespace etc.)
2013-10-05 11:16:28 +01:00
malteseunderdog
83ada4c9ce
Fixed GitHub Issue #114
...
https://github.com/rdkit/rdkit/issues/114
2013-10-05 11:10:32 +01:00
Greg Landrum
937ee9f60a
add in-place form of removeHs()
2013-10-04 07:19:01 +02:00
Greg Landrum
82129c3e13
fix and test Issue3399798
2011-08-30 09:13:07 +00:00
Greg Landrum
3b3d44db16
remove exe property from source files
2011-01-13 04:22:56 +00:00
Greg Landrum
14b4f70af2
fix issue 2727976
2009-04-03 09:11:43 +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
ca85699bef
get this working properly on windows; update the explanatory comment about std::ios_base::binary
2009-01-14 06:06:31 +00:00
Greg Landrum
cfc3fcbd08
merge sybyl file parsers into trunk. These are revs831:895 from the branch
2008-11-25 06:04:17 +00:00
