Greg Landrum
b6300a86fe
support bit vects <-> byte strings
2012-01-08 06:12:47 +00:00
Greg Landrum
39e986b775
updates to docs and release notes
2012-01-07 06:53:11 +00:00
Greg Landrum
05bc49c452
support initializing from FPS text as well as creating it; add some tests
2011-12-20 05:24:06 +00:00
Greg Landrum
a574c1f017
add support for generating FPS-style hex strings
2011-12-18 14:20:00 +00:00
Greg Landrum
f3fbef45c5
update copyright statements
2010-09-26 17:04:37 +00:00
Greg Landrum
052ec66542
cleanups:
...
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
20096c76a9
refactoring of the BitVect interface to make capitalization consistent
...
w/ the rest of the RDKit. i.e.: SetNumBits -> setNumBits
2010-05-30 15:15:46 +00:00
Greg Landrum
9cabf87374
remove vflib from Jamfiles
...
remove const specifiers from return values in DataStructs
add initial pass at query-query matching for Atoms and Bonds
fix and test for sf.net issu 2738320
add Mol.AddRecursiveQuery() method to Mol
2009-06-29 11:47:38 +00:00
Greg Landrum
423433a3e4
support Tversky similarity for SparseIntVects
2009-06-18 14:37:03 +00:00
Greg Landrum
ba8454586b
initial version of Tversky similarity (feature request 2015633) along with a bit of refactoring
...
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
10faff5964
add "distance" support; some code cleanup
2008-04-24 09:04:50 +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
a73711e854
batch dos2unix conversion; untabify
2007-03-14 04:46:26 +00:00
Greg Landrum
75a79b6327
initial import
2006-05-06 22:20:08 +00:00
