Matt Swain
62f88303bb
Use numpy not numeric for boost 1.65+ - fixes #1581 ( #1664 )
...
boost python numeric no longer exists in boost 1.65, so check boost version and conditionally use boost python numpy.
2017-12-02 05:55:20 +01:00
Greg Landrum
96b092177e
[WIP] add threshold argument to maxmin picker ( #1587 )
...
* add threshold argument
* expose the new options to python
not yet tested, but it at least compiles
* support threshold on the python side;
fix a bug with the way the threshold is returned
2017-09-26 12:49:33 -04:00
Greg Landrum
fd3524f77c
Optimization of the MaxMin diversity picker ( #1574 )
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* initial submission; needs review
* minor
* line endings
* remove cache functionality since it's now redundant
* add test data
* add a test
* changes from review
2017-09-17 09:13:14 -04:00
Greg Landrum
ed62f46a4d
require numpy 1.7, not 1.8
2015-12-01 04:39:28 +01:00
Greg Landrum
79e1f8b1fa
compiles without numpy warnings, all tests pass on ubuntu 15.04 with numpy 1.10
2015-11-28 06:49:34 +01:00
Greg Landrum
d07f2ccd05
replace oldnumeric imports
2015-11-28 02:38:58 +01:00
Greg Landrum
e08e0d16d8
first pass, using google style
2015-11-14 14:58:11 +01:00
Brian Kelley
237861136b
Fixes more Boost warning suppression
2015-10-18 16:08:11 -04:00
Brian Kelley
daa7e62258
Fixes signed conversion issues (use rdcast)
2015-10-18 15:16:38 -04:00
Greg Landrum
7946261aae
Fixes #294
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also adds direct diversity picking using fingerprints from python (efficiency win)
2014-08-07 09:22:11 +02:00
Greg Landrum
d2fdb3d075
Fixes #294
2014-08-03 12:03:35 +02:00
Greg Landrum
f3fbef45c5
update copyright statements
2010-09-26 17:04:37 +00:00
Greg Landrum
052ec66542
cleanups:
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remove x bit from headers and sources;
remove a couple empty files from Code/GraphMol
2010-09-08 04:25:57 +00:00
Greg Landrum
b3f6b9376c
add seed options for MaxMinPicker
2010-04-07 19:29:23 +00:00
Greg Landrum
c9eb4e91e1
merge revs 736:741 from branch http://rdkit.svn.sourceforge.net/svnroot/rdkit/branches/NumPyPort_27June2008
...
This removes the numeric python dependency and switches to relying on numpy.
current status of tests from branch: pass on lin32 and 64 and win32.
2008-07-05 07:42:38 +00:00
Greg Landrum
1e772eb335
merge in functionality for lazy picking (don't need to do the whole
...
distance matrix in advance) + initial picks (pick a set that's
diverse w.r.t. the ones passed in);
Throw ValueErrorExceptions instead of invariants on bad input.
2007-11-24 06:26:46 +00:00
Greg Landrum
3e6cb74075
cleanup and documentation changes
2007-11-14 06:09:52 +00:00
Greg Landrum
455d1a82f4
mostly refactoring. NOTE: This may not build as is.
2007-11-09 17:31:45 +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
