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
