Greg Landrum
4d49b70c4a
code cleanups
2008-08-09 07:58:50 +00:00
Greg Landrum
a8ea9cba40
Clean up includes so that this might build with the gcc 4.3 series.
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This still needs to be tested on win.
2008-08-05 19:48:21 +00:00
Greg Landrum
299689095a
operator== and operator!= should be const; support unsigned SparseIntVects as well
2008-07-28 03:40:30 +00:00
Greg Landrum
ba8454586b
initial version of Tversky similarity (feature request 2015633) along with a bit of refactoring
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http://sourceforge.net/tracker/index.php?func=detail&aid=2015633&group_id=160139&atid=814653
2008-07-11 11:13:03 +00:00
Greg Landrum
c6caa47193
remove a compiler warning
2008-07-09 07:11:51 +00:00
Greg Landrum
013fbde5b6
finish cleaning up the base64 code and fixing a core leak; add a test as well
2008-07-09 06:46:26 +00:00
Greg Landrum
887cab543e
not done with this change yet, but need to change machines
2008-07-09 05:59:47 +00:00
Greg Landrum
79b8a77f93
get rid of those irritating POSIX_C_SOURCE warnings
2008-07-08 06:59:59 +00:00
Greg Landrum
a3e6cb057e
this is a mass of cleanup stuff; mostly line endings
2008-07-07 13:21:24 +00:00
Greg Landrum
ac5a7d72c7
these are no longer needed
2008-07-07 06:36:34 +00:00
Greg Landrum
940a9733b9
add operator== and operator!= to BitVects
2008-06-16 07:09:13 +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
62cf27be2a
this makes it build under windows
2008-04-25 03:36:31 +00:00
Greg Landrum
a6c1a64d1a
remove some compiler warnings
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rearrange the argument ordering for the Dice similarity stuff so
that it can be invoked the same as the other similarity metrics.
2008-04-24 19:03:34 +00:00
Greg Landrum
213c2323bd
add returnDistances support to the SparseIntVects too
2008-04-24 12:06:29 +00:00
Greg Landrum
10faff5964
add "distance" support; some code cleanup
2008-04-24 09:04:50 +00:00
Greg Landrum
2fdfc3b9e4
- speed up Dice similarity between SparseIntVects (a lot)
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- add bulk Dice similarity for SIVs to wrapper
- speed up bulk Dice similarity for bit vects
- test a bit more
2008-04-15 05:19:48 +00:00
Greg Landrum
9bb88cb2cf
- speed up Dice similarity between SparseIntVects (a lot)
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- add bulk Dice similarity for SIVs to wrapper
- speed up bulk Dice similarity for bit vects
- test a bit more
2008-04-15 05:18:52 +00:00
Greg Landrum
8424d36830
get things building on windows.
2008-04-08 18:24:56 +00:00
Greg Landrum
d3aea154ef
switch everything over to dynamic linking in order to try and solve
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the horrible cross-library exception handling mess on linux. This may well break things on windows, which
might want these things static. Regardless, even as it is, this should be considered experimental
2008-04-08 10:24:57 +00:00
Greg Landrum
26a4124ad9
remove files for old build system
2008-02-20 17:06:59 +00:00
Greg Landrum
7402b6639f
two more small cleanups
2008-02-16 07:24:46 +00:00
Greg Landrum
430a83bd96
merge in the jamfiles from the bjam branch;
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various and sundry minor code cleanups;
this probably does not yet build on windows... that is next
2007-11-23 15:55:30 +00:00
Greg Landrum
3299bb7eaa
move the SimilarityWrapper func out of the python wrapper and into the main c++ interface... it is of general interest
2007-10-25 04:25:18 +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
93834a90bd
remove support for the useAbs function;
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add bounds support on the dice metric
2007-10-05 15:35:11 +00:00
Greg Landrum
0ab0653c18
move DiceSimilarity code into c++
2007-10-04 03:34:06 +00:00
Greg Landrum
67f7dab587
fix a problem with __len__ in python (can't do it if we return a Long);
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wrap GetLength() instead;
add getNonzeroElements()
2007-09-28 03:45:03 +00:00
Greg Landrum
7726cb9d8a
getting close to right here; still needs windows testing
2007-09-23 06:54:37 +00:00
Greg Landrum
1fa8cd321b
add SparseIntVect in both c++ and Python
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This still needs windows testing.
2007-09-22 18:49:37 +00:00
Greg Landrum
47d47a49d3
remove vestiges of old windows build system
2007-07-31 17:09:53 +00:00
Greg Landrum
8b3de2e02e
Fix and test sf.net bug 1719831 ( http://sourceforge.net/tracker/index.php?func=detail&aid=1719831&group_id=160139&atid=814650 )
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Cleanup similar issues in UniformGrid3D
MolOps.cpp: docs patch
2007-05-16 08:14:44 +00:00
Greg Landrum
0951bb0a87
acceleration for bulk fingerprint comparisons;
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this should have been checked in a while ago
2007-05-16 03:30:28 +00:00
Greg Landrum
e9e865d33f
some rather embarassing typos preventing a linux build were fixed
2007-04-24 17:50:18 +00:00
Greg Landrum
c3dc1fd914
These are mostly documentation changes. Exceptions are noted below.
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Wrap/MolChemicalFeature.cpp: expose ClearCache() method.
RDCode.sln: fix a dependency
2007-04-24 04:24:22 +00:00
Greg Landrum
46a9636b42
onbit counts in results of operator&, operator|, operator^, etc. were incorrect
2007-03-25 06:45:12 +00:00
Greg Landrum
5587bc66a7
store an explicit member with the number of on bits; this enables some forthcoming optimizations
2007-03-24 05:43:22 +00:00
Greg Landrum
820d450064
add operator+, operator-, operator+=, and operator -=
2007-03-17 06:59:47 +00:00
Greg Landrum
37bf5f56f8
add operator+, operator-, operator+=, and operator -=
2007-03-17 06:55:53 +00:00
Greg Landrum
e66f08dc33
support operator& and operator|;
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some doc cleanups;
fix a problem in the copy ctor for DiscreteValueVect
2007-03-15 05:59:08 +00:00
Greg Landrum
a73711e854
batch dos2unix conversion; untabify
2007-03-14 04:46:26 +00:00
Greg Landrum
f31ac073b5
add pickle support to the UniformGrid and DiscreteValueVect classes;
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This still needs to be checked on linux
2007-01-26 04:41:36 +00:00
Greg Landrum
cf728dbc7c
primarily project file changes to make things work
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with python 2.5
Also includes a slackening of the tolerance for a distgeomhelpers test.
2007-01-15 20:30:01 +00:00
Greg Landrum
33e5d18228
doc update
2006-10-18 17:06:33 +00:00
Greg Landrum
8a19c38e21
- Get windows debug builds working
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- Remove requirement that boost be in $RDBASE/External on windows (the BOOSTHOME environment variable is now required)
- fix dependencies
This builds on windows in debug mode now and most tests pass. There's a problem with PySVD in debug mode and for some reason the rdAlignments wrapper test fails; but these don't seem super important.
https://sourceforge.net/tracker/index.php?func=detail&aid=1485703&group_id=160139&atid=814650
2006-05-11 00:42:39 +00:00
Greg Landrum
b87de75d56
get g++ out of the makefiles... use CXX instead
2006-05-09 23:20:26 +00:00
Greg Landrum
31b53a96d2
clean up some legacy cruft
2006-05-08 15:21:24 +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
