77 Commits

Author	SHA1	Message	Date
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
Greg Landrum	afcc4c602d	add smilesOut option	2007-11-23 15:29:50 +00:00
Greg Landrum	522bdada01	move most of the SDSearch functionality into SearchDb.py. ... This can now to property- and/or substructure-driven searches	2007-10-27 08:10:54 +00:00
Greg Landrum	b79434b631	support noProps argument	2007-10-10 05:52:20 +00:00
Greg Landrum	a5ae3cee34	move more stuff into Chem.MolDb.Loader	2007-10-10 05:50:18 +00:00
Greg Landrum	8aa3437782	better error support using the new GetItemText() method of suppliers	2007-10-09 05:32:25 +00:00
Greg Landrum	f889ab80d7	grn, fix another typo	2007-10-06 03:42:59 +00:00
Greg Landrum	a5d3b11f04	this should not have been checked in like that	2007-10-06 03:42:37 +00:00
Greg Landrum	2ddc1aaa77	rename fingerprint column (again); ... support bounds on dice metric	2007-10-05 15:36:09 +00:00
Greg Landrum	418ea55cef	make this more efficient for large query sets	2007-10-05 14:46:00 +00:00
Greg Landrum	260cba20cc	added	2007-10-05 05:33:24 +00:00
Greg Landrum	ab67c1e1e0	set up testing, some cleanups	2007-10-05 05:21:53 +00:00
Greg Landrum	144a0a14dc	backup update, getting ready to setup tests	2007-10-04 05:33:44 +00:00
Greg Landrum	c99a83febd	add standard descriptor calculator; ... stop reading in the whole file before parsing sd files	2007-10-04 03:45:24 +00:00
Greg Landrum	66011a49f7	this still needs testing code added, but it is time to get it checked in	2007-10-02 19:34:34 +00:00