Greg Landrum
5264919ccc
update version of the Chi descriptors
2015-03-26 08:42:54 -04:00
Greg Landrum
ea7f446369
and fix ChiNn too ( #463 )
2015-03-26 08:41:09 -04:00
Greg Landrum
61eba20423
add another test for #463
2015-03-26 08:38:02 -04:00
Greg Landrum
9208936bbb
Fixes #463
2015-03-26 07:10:02 -04:00
Greg Landrum
1bd352f2a1
Fixes #453
2015-03-14 10:13:28 +01:00
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
b9a78bb607
Fixes #351
2014-10-14 01:20:42 +02:00
Riccardo Vianello
3358ec5925
initial set of changes introducing python3 support
2014-06-17 18:26:41 +02:00
Greg Landrum
f5cf3322fe
code cleanup: removing compiler warnings
2014-05-08 06:06:07 +02:00
Greg Landrum
40d19aad14
Fixes #251
2014-04-21 06:28:39 +02:00
Sereina Riniker
a0aece7204
option useCounts for Morgan fingerprints updated
2014-03-28 08:58:21 +01:00
Sereina Riniker
4b9c26af5b
python test added for useCounts with Morgan fingerprints
2014-03-27 17:45:01 +01:00
Sereina Riniker
cc75d0d20d
new option useCounts for Morgan fingerprints
2014-03-27 17:36:39 +01:00
Greg Landrum
8dc00ad6e4
passes C++ and python tests
2014-02-23 07:49:46 +01:00
Greg Landrum
708662852a
backup commit
2014-02-12 11:32:09 +01:00
Toby Wright
40d4295a38
Added a stricter definition of rotatable bonds as a new function in the CPP, Python, Java and DB cartridges
2014-01-29 11:43:33 +00:00
Greg Landrum
2c7c272216
Merge pull request #202 from ptosco/master
...
Fixed data race condition in Code/GraphMol/MolAlign/testMolAlign.cpp
2014-01-24 22:58:39 -08:00
Greg Landrum
81de25cb43
add thread libs to a couple of tests
2014-01-25 05:58:51 +00:00
ptosco
bc88b4393d
- Fixed a bug in Code/GraphMol/MolAlign/testMolAlign.cpp which caused
...
data races in the multithreaded test
- Removed a spurious #include in Code/ForceField/Wrap/ForceField.cpp
- Restored caching in Code/GraphMol/Descriptors/Crippen.cpp
2014-01-24 14:20:34 +01:00
Greg Landrum
5d7dcbc22c
caching the crippen contribs is not thread safe, so remove it for now
2014-01-24 05:16:40 +01:00
Greg Landrum
4ace62f019
remove more clang warnings
2013-12-02 05:10:23 +01:00
Greg Landrum
1acae67cba
Merge branch 'master' into PDB_29September2013
2013-10-08 05:51:57 +02:00
Greg Landrum
52098ca91b
remove USR and USRCAT implementation
2013-10-06 07:12:24 +02:00
Greg Landrum
c95d57aa54
add in-place form of addHs()
2013-10-04 07:58:53 +02:00
Greg Landrum
c7e126b18b
Merge branch 'ptosco-MMFF'
...
Conflicts:
Code/GraphMol/Descriptors/USRDescriptor.cpp
2013-09-21 14:44:18 +02:00
ptosco
ec8eb5a1bf
- Changed all occurrences of RDKit::PI into M_PI
...
- added #ifdef M_PI (...) #endif in all relevant places
- made length() and sqLength() method consistent
with respect to usage of pow(x, 2) vs x*x in
Code/Geometry/point.h
- removed gzip-related boost.iostreams dependency and
replaced with portable "cmake -E tar xzf" command
in Code/ForceField/MMFF/CMakeLists.txt
2013-09-20 17:45:41 +02:00
Greg Landrum
fe5fe96704
Update USRDescriptor.cpp
2013-09-20 05:57:52 +02:00
Greg Landrum
8a9661b077
get windows builds working for USR (should be on master)
2013-09-20 04:46:10 +01:00
Greg Landrum
a666ffb3a5
the USR code should be included by MolDescriptors.h
2013-09-19 06:38:48 +02:00
Sereina Riniker
e7c533c4ec
small bug fix in USR descriptor
2013-09-02 08:05:03 +02:00
Greg Landrum
f23e646c40
Merge pull request #93 from sriniker/master
...
c++ Implementation of the USR and USRCAT descriptors
2013-08-28 01:10:01 -07:00
Sereina Riniker
c89c624774
USR and USRCAT updated
2013-08-28 09:18:54 +02:00
Greg Landrum
0ea2876467
Fixes #92
2013-08-27 05:34:30 +02:00
Sereina Riniker
f7d03bfa01
implementation of USRCAT descriptor added
2013-08-22 14:56:00 +02:00
Sereina Riniker
c7160688c4
c++ implementation of USR descriptor updated
2013-08-21 17:57:15 +02:00
Sereina Riniker
8a5edebfaf
c++ implementation of USR descriptor added
2013-08-21 16:07:22 +02:00
Sereina Riniker
cfeab84e14
c++ implementation of USR descriptor added
2013-08-21 16:06:40 +02:00
Sereina Riniker
e535e97d06
c++ implementation of USR descriptor added
2013-08-20 17:33:28 +02:00
Greg Landrum
6c71f9e25f
Fixes #56
2013-06-22 06:01:55 -04:00
Greg Landrum
32d2fc0494
Fixes #43
2013-06-03 21:04:49 +02:00
Greg Landrum
dd52d8234d
fix github issue 23 and fix the setProp call that led to it in the first place
2013-04-25 04:02:49 +00:00
Greg Landrum
1bda01294c
support getting atom contributions to hkAlpha; support chiral flags for torsions and atom pair fingerprints
2013-04-07 23:40:17 +00:00
Greg Landrum
213e161b0c
remove some warnings from clang.
...
At this point the only warnings are connected to the RNG parameterization in Fingerprints.cpp
2013-03-29 17:22:28 +00:00
Greg Landrum
43de26bc12
basic test for the MQN descriptors
2013-02-23 17:17:56 +00:00
Greg Landrum
405702d138
add support for MQN descriptors. Need testing here still
2013-02-23 11:56:49 +00:00
Greg Landrum
a39400242d
add some ring count descriptors
2013-02-15 06:21:08 +00:00
Greg Landrum
f482bf63b3
add MACCS fingerprints to python wrapper
2013-02-09 16:12:04 +00:00
Greg Landrum
c595c29cb2
add missing headers for "make install"
...
fixes github issue 2
2013-02-05 04:57:59 +00:00
Greg Landrum
d24cb67f54
remove usage of list.is_none(), which is not supported in older boost versions
2013-01-17 10:26:44 +00:00
Greg Landrum
225cc285fa
add support for getting crippen atom type information more easily
2013-01-16 12:51:56 +00:00
