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
f23e646c40
Merge pull request #93 from sriniker/master
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c++ Implementation of the USR and USRCAT descriptors
2013-08-28 01:10:01 -07:00
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
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
43de26bc12
basic test for the MQN descriptors
2013-02-23 17:17:56 +00:00
Greg Landrum
a39400242d
add some ring count descriptors
2013-02-15 06:21:08 +00:00
Greg Landrum
225cc285fa
add support for getting crippen atom type information more easily
2013-01-16 12:51:56 +00:00
Greg Landrum
e599ceca3c
typo fix
2013-01-10 03:42:23 +00:00
Greg Landrum
e011d14fb1
add the kappa descriptors
2012-10-28 17:00:29 +00:00
Greg Landrum
fdccec7216
initial pass at c++ implementation of some connectivity descriptors
2012-10-27 15:24:35 +00:00
Greg Landrum
df7d6e7315
another improvement connected to sf.net issue 252
2012-09-23 16:03:23 +00:00
Greg Landrum
ceb35a7d34
fix and test sf.net issue 252
2012-09-21 08:56:31 +00:00
Greg Landrum
f228fc6fb3
further improvements to isotopes in molecular formulas
2012-08-21 13:33:12 +00:00
Greg Landrum
3a3b582d28
clean up + add support for D and T in molecular formula
2012-07-27 06:16:45 +00:00
Greg Landrum
028d6fd08e
add some more isotopic mass testing
2012-06-21 02:46:26 +00:00
Greg Landrum
e7d25d7973
tests passing except reactions
2012-04-21 04:40:55 +00:00
Greg Landrum
ac579f50e2
cleanup and documentation
2012-02-26 05:57:24 +00:00
Greg Landrum
d00ee0825d
another update
2012-02-25 16:27:54 +00:00
Greg Landrum
95edea7d09
fix and test issue 3433771
2011-11-05 05:51:27 +00:00
Greg Landrum
ed133927ec
fix and test issue 3415534
2011-09-30 03:23:30 +00:00
Greg Landrum
37c342046a
add isotopic mass information; add molecular formula calculation; add isotopic mass calculator; expose additional descriptors to java
2011-04-18 10:11:09 +00:00
Greg Landrum
6fa65fbc68
move the _VSA descriptors into C++
2011-03-21 05:02:12 +00:00
Greg Landrum
4325789d25
move lipinski descriptors to C++.
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rename CalcCrippenDescriptors -> calcCrippenDescriptors
2011-03-14 10:24:42 +00:00
Greg Landrum
cb419d71ff
additional TPSA testing
2011-03-13 05:30:10 +00:00
Greg Landrum
456e68456b
move PSA into C++
2011-03-12 07:00:48 +00:00
Greg Landrum
f3fbef45c5
update copyright statements
2010-09-26 17:04:37 +00:00
Greg Landrum
5cc9d6ddeb
fixes and tests for two isotope-related problems:
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1) issue 3073163
2) incorrect calculation of AMW with isotopes present
2010-09-22 13:26:30 +00:00
Greg Landrum
7d5a9f75ff
move the AtomPair and TopologicalTorsion fingerprint code into the Fingerprints directory
2010-06-20 06:15:37 +00:00
Greg Landrum
9a2952373f
modify hashed atom-pair fingerprints to return SparseIntVects instead of BitVects
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add minLength and maxLength option for atom pairs
add hashed topological torsions.
2009-06-04 05:50:08 +00:00
Greg Landrum
e9d1313e3e
add includeAtoms option to atompairs and topological torsions
2009-03-05 10:04:32 +00:00
Greg Landrum
c1f3e68afb
this is just a test
2008-12-08 06:34:45 +00:00
Greg Landrum
029e08d6b4
merge in the changes from the 64 bit port branch r703:717
2008-06-11 05:01:17 +00:00
Greg Landrum
c92356a34b
include all Hs, not just implicit ones in the molwt
2008-05-30 14:54:44 +00:00
Greg Landrum
abd1071ffb
fix sf.net issue 1950302: typos in crippen parameter file
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This required some changes to the "expected results" files.
Hopefully I got everything
2008-05-06 05:58:43 +00:00
Greg Landrum
9c7f33a5c8
merge changes from QuerySerialization_6March2008 branch, revs 555:563, into the trunk;
2008-03-12 06:11:39 +00:00
Greg Landrum
e450f5beeb
doc updates and some minor formatting changes
2007-10-24 16:37:37 +00:00
Greg Landrum
74069dc0a6
move the Labute ASA calculation into c++; expose crippen contributions to python.
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This stuff has not yet been built on windows and the python side is not
yet ready to be checked in. This is a backup commit.
2007-10-13 09:31:23 +00:00
Greg Landrum
1d248607c1
GraphMol/Descriptors:
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- fix a boundary condition problem
- clean up some compiler warnings
- translate exceptions
2007-10-11 16:49:55 +00:00
Greg Landrum
c6fbacdf09
get the c++ AtomPairs and torsion stuff working on windows. This builds under vc71, but still hasn't been set up under vc80.
2007-10-08 17:27:58 +00:00
Greg Landrum
1a9bbfae0f
move torsions into C++ too
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this still has not been tested on windows
NOTE: there is a known bug in the size of the topological torsion
fingerprints (they are 1 bit too small), this is to maintain
backwards compatibility with the python code, which also had this
bug.
2007-10-08 06:16:50 +00:00
Greg Landrum
6a1637c053
A good start on getting the atom-pair stuff into C++;
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This has been tested on Linux only, Windows is not going to work until
(at least) the workspace has been updated.
2007-10-07 15:40:32 +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
