Greg Landrum
b31ae66e2d
passes all tests except FMCS
2015-12-13 17:18:36 +01:00
Greg Landrum
40bbaa98fa
still not there, but closer (maybe)
2015-12-13 10:58:41 +01:00
Greg Landrum
8b65790fde
backup
2015-12-11 10:09:53 +01:00
Greg Landrum
27e5dc435f
add a test
2015-12-07 14:13:39 +01:00
Greg Landrum
e08e0d16d8
first pass, using google style
2015-11-14 14:58:11 +01:00
Brian Kelley
210f2951e0
Silences warnings in tests
2015-10-18 21:20:11 -04:00
Brian Kelley
72c4a635b3
Fixes boost include warnings
2015-10-18 16:47:12 -04:00
Brian Kelley
54311dff9c
Suppresses warnings in tests
2015-10-18 16:09:58 -04:00
Brian Kelley
a146c3826a
Remove unused variables/functions and register keyword
2015-10-18 10:01:00 -04:00
Brian Kelley
95a92282d1
Dictionary access is saniztized and optimized.
...
o rdkit gains a RDKit::common_properties namespace that contains common string value properties
o Dict.h and below gain getPropIfPresent that attempts to retrieve a property and returns
true/false on success or failure. This is used to optimize access.
o rdkit learns how to pass property keys by reference, not value.
A new namespace has been added to RDKit, common_properties
that contains the std::string values for commonly used
properties. This helps to avoid typos in string values
but also avoids a creation of std::strings from character
values. All accessors (has/get/clear and getPropIfPresent) now pass
the key by reference.
Additionally, getPropIfPresent removes the double lookup
of hasProp/getProp which can be a significant speedup
in the smiles and smarts parsers (10-20%)
2015-01-15 12:23:29 -05:00
Greg Landrum
4b8caf2ceb
Fixes #409
2015-01-10 07:21:55 +01:00
Greg Landrum
4a14a52674
Fixes #153
2013-11-15 06:47:18 +01:00
Greg Landrum
d07a674fa4
fix and test GitHub issue 15
2013-03-28 12:51:05 +00:00
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
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
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
49ef84ed45
a bunch of fixes to SLN handling
2010-04-11 09:06:52 +00:00
Greg Landrum
96adbc11ea
remove the deprecated assign{Atom,Bond}ChiralCodes functions
2009-08-02 15:33:08 +00:00
Greg Landrum
b418472bd5
cleanup
2009-04-20 08:14:52 +00:00
Greg Landrum
17fa9210e6
merge revs1065:1087 from vf2 branch into trunk
2009-04-18 18:25:27 +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
e8f3536845
remove a bunch of compiler warnings
2008-05-26 20:05:57 +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
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
