102 Commits

Author	SHA1	Message	Date
Greg Landrum	ed8dd637e0	added	2011-08-15 03:38:32 +00:00
Greg Landrum	d67d7709a1	add a simple reaction example	2011-08-02 04:17:56 +00:00
Greg Landrum	c552ad6afc	add isotope info to depictions	2011-07-01 03:52:01 +00:00
Greg Landrum	f0cd1b076e	add a background fill	2011-06-20 04:06:14 +00:00
Greg Landrum	82dac76936	remove extra printing	2011-06-20 04:00:41 +00:00
Greg Landrum	c8995c1f54	experimental cairo support in C++	2011-06-20 03:00:20 +00:00
Greg Landrum	6fa65fbc68	move the _VSA descriptors into C++	2011-03-21 05:02:12 +00:00
Greg Landrum	4e27c74652	test TPSA	2011-03-16 06:40:58 +00:00
Greg Landrum	3510396ad0	expose and test descriptor calculators.	2011-03-16 06:33:04 +00:00
Greg Landrum	4325789d25	move lipinski descriptors to C++. ... rename CalcCrippenDescriptors -> calcCrippenDescriptors	2011-03-14 10:24:42 +00:00
Greg Landrum	80e5f1f38a	remove leak	2011-03-09 05:10:14 +00:00
Greg Landrum	9a9ad4a534	expand atom and bond api	2011-03-09 05:07:00 +00:00
Greg Landrum	9fe5a57aec	support MolSuppliers and ROMol.{set,get}Prop	2011-02-26 05:53:03 +00:00
Greg Landrum	f7165fac1a	minor wrapper cleanups	2011-02-24 07:34:26 +00:00
Greg Landrum	ae19a9d54b	add bitvect morgan fps; rename morgan fp functions	2011-02-24 04:23:51 +00:00
Greg Landrum	6191520012	updated std::list and std::vector support for java	2011-02-21 18:31:47 +00:00
Greg Landrum	0bc15ead9d	additions to drawing code and SWIG wrappers	2011-02-21 06:45:34 +00:00
Greg Landrum	27f7fa6f6f	better handling of uint32, uint64, etc.	2011-02-04 16:38:46 +00:00
Greg Landrum	b685d2917e	get this building on windows	2011-01-13 05:37:22 +00:00
Greg Landrum	670d0d84c3	stop taking out the JVM with our exceptions. ... this should be done at a somewhat finer grain, but let's put out the fire first.	2010-12-27 13:44:22 +00:00
Greg Landrum	5c3cbbd695	add a crude MolToSVG function	2010-12-20 04:31:08 +00:00
Greg Landrum	31e5d6cff6	update the svg generation; improved atomic text	2010-12-20 04:27:50 +00:00
Greg Landrum	ce635c7b45	crude	2010-12-17 05:17:42 +00:00
Greg Landrum	d29e0934b7	initial pass at very crude svg translation	2010-12-17 04:34:16 +00:00
Greg Landrum	4a71e99396	switch reaction pickler over to using int vects (like molecules)	2010-11-19 15:57:41 +00:00
Greg Landrum	dc2b0c3910	add support for logp, mr, and coordinate generation	2010-11-16 05:45:35 +00:00
Greg Landrum	4efeac37bd	update tests	2010-11-06 04:50:41 +00:00
Greg Landrum	c3837d3297	using chars in java seems problematic, so process pickles as ints	2010-11-04 19:37:05 +00:00
Greg Landrum	241f21f1ab	support validateReaction; support generation of 2d depictions	2010-10-30 05:13:40 +00:00
Greg Landrum	c95a6c33f1	verify the reaction error handling	2010-10-07 04:52:03 +00:00
Greg Landrum	95a3a03810	trap errors while building reactions and return nulls, like with molecules	2010-10-07 04:32:49 +00:00
Greg Landrum	2353d55b68	add static libraries for mac and linux; ... use those for the SWIG wrappers. this configuration needs work before it will work on windows	2010-10-06 07:24:33 +00:00
Greg Landrum	b5c981cfcc	support reaction pickling and ReactionToSmarts	2010-10-06 04:06:11 +00:00
Greg Landrum	4f85b08c23	get pickling working properly	2010-10-04 04:52:15 +00:00
Greg Landrum	b993f89afe	remove the bjam-based build system	2010-09-27 03:54:07 +00:00
Greg Landrum	f3fbef45c5	update copyright statements	2010-09-26 17:04:37 +00:00
Greg Landrum	fe7d65d58d	remove older version	2010-09-26 16:06:17 +00:00
Greg Landrum	4db8233db6	sync with trunk	2010-09-10 05:12:41 +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	ffa34bc886	plug some more memory leaks	2010-08-31 05:40:58 +00:00
Greg Landrum	8bbf2eb476	temporarily turn off python wrappers; ... add topological torsions and atom pairs; try (at least) to get the dependencies done better	2010-08-30 19:57:50 +00:00
Greg Landrum	9bd1326ab0	get the windows build working	2010-06-19 03:55:19 +00:00
Greg Landrum	0b4b09bd9a	cleanup operations	2010-05-31 04:46:38 +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	952d2b054c	add another test	2010-05-28 04:15:14 +00:00
Greg Landrum	b3931e57e8	some additional robustification	2010-05-27 04:51:06 +00:00
Greg Landrum	498a5db0bc	further wrapper updates	2010-05-10 07:12:59 +00:00
Greg Landrum	b843ff362a	this builds and tests correctly on windows, needs revised testing on linux and mac	2010-05-05 05:08:39 +00:00
Greg Landrum	c1e19ca412	get this compiling again	2010-02-28 12:59:31 +00:00
Greg Landrum	d6987a67d4	update this	2010-02-09 04:32:15 +00:00