Greg Landrum
24764635d8
initial support for double bond stereochem in substructure searching
2013-03-11 05:36:00 +00:00
Greg Landrum
414b579b1c
first pass at support for supporting atomic stereochemistry in substructure matches
2013-03-10 07:33:00 +00:00
Greg Landrum
14314b01ad
add cmake configure variable to make multi-threaded stuff optional
2012-12-17 04:07:20 +00:00
Greg Landrum
bcf6310f11
an attempt to make handling of recursive SMARTS threadsafe.
...
This passes the tests here and in knime on linux64. Other OSs still need testing
2012-09-29 09:01:43 +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
0ce95829a5
cleanup deprecated args
2010-08-21 00:16:55 +00:00
Greg Landrum
f42f479d28
enabling infrastructure for making repeated recursive
...
smarts queries run faster (like vector bindings). Though there is an addition to the smarts parser
exposed here, I do not recommend using it in client code.
2010-06-03 10:02:15 +00:00
Greg Landrum
ec2c2042e8
remove the vflib usage code from Substruct area
2010-04-19 07:45:22 +00:00
Greg Landrum
49ef84ed45
a bunch of fixes to SLN handling
2010-04-11 09:06:52 +00:00
Greg Landrum
44b5041ef2
fix and test sf.net bug 2884178
2009-10-24 06:01:32 +00:00
Greg Landrum
17fa9210e6
merge revs1065:1087 from vf2 branch into trunk
2009-04-18 18:25:27 +00:00
Greg Landrum
f3dc387bc4
merge changes from revs991:996 on Ullmann_9Feb2009 branch;
...
get USE_VFLIB fulling working and make it the default
2009-02-28 16:52:06 +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
30fe77b609
initial commit: passes all tests and seems to be faster than the original code
2009-02-09 16:19:31 +00:00
Greg Landrum
7cfa8cde0b
another substruct caching try
2007-09-23 06:56:13 +00:00
Greg Landrum
d5ffea669d
add support for chirality in substructure searches;
...
this only is going to work in cases where CIP codes have been (i.e. can be)
assigned to atoms.
2006-11-03 06:35:14 +00:00
Greg Landrum
88d596abca
get the AR_MOLGRAPH caching write with substructs; the current implementation introduces a core leak, so it is disabled by default
2006-10-19 05:24:05 +00:00
Greg Landrum
830f05f73f
remove the cache_armolgraphs stuff, it was not being used and probably cannot work anyway as it was being done
2006-10-18 04:09:09 +00:00
Greg Landrum
a5d7fc550a
try to get ChemTransforms checked in
2006-07-18 05:35:12 +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
