64 Commits

Author	SHA1	Message	Date
Greg Landrum	5710e90943	really fix the python2 problems this time?	2014-06-25 05:04:30 +02:00
Greg Landrum	32991b6608	should fix python2 compatibility problem	2014-06-25 04:34:19 +02:00
Greg Landrum	91f3076f3a	clean up another batch of missed ResourceWarnings	2014-06-25 04:33:52 +02:00
Greg Landrum	47931754da	fix DbCLI tests; includes fixing the pickling of SparseIntVects	2014-06-24 07:17:12 +02:00
Riccardo Vianello	3358ec5925	initial set of changes introducing python3 support	2014-06-17 18:26:41 +02:00
Greg Landrum	2659c929b5	Fixes #197	2014-01-16 07:36:24 -05:00
Greg Landrum	158c9b9e45	Fixes #136	2013-10-21 05:55:42 +02:00
Greg Landrum	80f1454bd7	Fixes #134	2013-10-21 05:44:50 +02:00
Greg Landrum	a41a5dfcd0	Fixes #130	2013-10-13 07:49:44 +02:00
Greg Landrum	59bbc60378	fix a bug with negation of the queries	2010-11-16 05:26:27 +00:00
Greg Landrum	1acc3cc80a	remove deprecated modules	2010-07-17 14:52:31 +00:00
Greg Landrum	19a84f4f17	cleanups and start some deprecations	2010-05-30 10:37:11 +00:00
Greg Landrum	9727cffa61	make python wrappers and tests optional	2010-01-22 11:22:58 +00:00
Greg Landrum	c346a41951	get the tests working on windows.	2010-01-19 06:34:58 +00:00
Greg Landrum	4cf11511a3	rename pure-python tests so that they can be more easily included/excluded	2010-01-15 06:36:50 +00:00
Greg Landrum	8d53ccc249	add tests of python code to the ctest harness	2010-01-14 16:10:09 +00:00
Greg Landrum	7819cf84cb	robustify	2009-07-29 06:25:00 +00:00
Greg Landrum	a67853445d	switch to using integer primary keys in the db	2009-07-29 05:08:23 +00:00
Greg Landrum	bb4a49fa3a	moving closer and closer to having this useful in other scripts	2009-07-28 19:07:52 +00:00
Greg Landrum	64b7dea99f	put the smiles extraction back in CreateDb.py just in case it is needed later ... otherwise minor cleanups	2009-07-24 10:16:45 +00:00
Greg Landrum	23b6665f09	refactoring and cleanup	2009-07-24 06:00:11 +00:00
Greg Landrum	d648ffba08	rearrange fingerprint generation	2009-07-13 11:50:48 +00:00
Greg Landrum	0c745b2b60	try to be smarter about arguments	2009-07-13 10:18:10 +00:00
Greg Landrum	40e6d352dc	ongoing improvements	2009-07-13 08:55:01 +00:00
Greg Landrum	4323696481	cleaning up the DbCLI code	2009-07-09 04:29:12 +00:00
Greg Landrum	f977cbb9e3	redundant, so it was removed	2009-07-09 04:20:10 +00:00
Greg Landrum	f9c716684b	robustify w.r.t. sqlalchemy	2009-06-27 15:40:10 +00:00
Greg Landrum	c1bc75dcfb	lots of updates	2009-06-19 05:39:41 +00:00
Greg Landrum	eb20435924	robustify when no error file is being used	2009-05-07 08:51:55 +00:00
Greg Landrum	420546dc15	get a bit better	2009-04-09 03:32:03 +00:00
Greg Landrum	6efe73dd3a	another set of useful additions	2009-04-07 05:09:20 +00:00
Greg Landrum	8bdf357e55	make the len() operation of SDMolSuppliers faster; start thinking about making SDView4 useable	2009-04-05 18:45:57 +00:00
Greg Landrum	ab7b1cb34a	some more missed updates	2009-03-24 09:03:59 +00:00
Greg Landrum	b2cd20fa2c	some more residual cleanups	2009-03-23 17:00:45 +00:00
Greg Landrum	cd49b56936	merge revs 958:973 from trunk	2009-02-04 04:46:42 +00:00
Greg Landrum	515b0db273	quasi-works	2009-02-04 04:34:05 +00:00
Greg Landrum	33e7be513d	we're going to call the package rdkit, not pyRDKit	2009-01-26 20:08:53 +00:00
Greg Landrum	d7e924456e	update	2009-01-25 12:32:16 +00:00
Greg Landrum	bb6125af9a	initial commit	2009-01-25 10:33:17 +00:00
Greg Landrum	e83ef54569	open-source contrib from NVS	2008-09-03 13:35:47 +00:00
Greg Landrum	494e98d009	make tests easier to run	2008-07-18 04:54:58 +00:00
Greg Landrum	93414b25ca	update test	2008-06-11 09:09:51 +00:00
Greg Landrum	d0f518ec56	make the old fingerprints optional (and better supported) in the DbCLI stuff ... continuing update of documentation	2008-05-15 04:33:40 +00:00
Greg Landrum	3383664c45	add the new RDK topological fps as well	2008-05-15 03:41:39 +00:00
Greg Landrum	0112549e51	robustify the handling of torsions and atom pairs pickles	2008-05-15 03:40:19 +00:00
Greg Landrum	ee66221de4	DbCLI updates: ... 1) make the fingerprint search stuff, at least with atom pairs, use the bulk similarity function 2) fix some problems in the loader	2008-04-18 16:36:12 +00:00
Greg Landrum	6e7b01a133	grab smiles from db when it is there	2008-02-19 07:44:02 +00:00
Greg Landrum	41a6493633	add better prop support, bug fixes	2008-02-19 06:29:21 +00:00
Greg Landrum	554a58fa7a	windows-proofing	2008-02-13 18:09:47 +00:00
Greg Landrum	f2ce922bd0	add --noSmiles option to speed things up (optionally, of course) ... add --maxRowsCached option for dealing with larger data sets. change default dbDir in search script.	2007-12-03 21:18:12 +00:00