117 Commits

Author	SHA1	Message	Date
Riccardo Vianello	95f60d21bc	python3 portability fixes for pandas and the ipython notebook	2014-09-11 23:49:45 +02:00
Greg Landrum	03a5d8ac81	boost_system not required	2014-01-04 16:48:57 +01:00
Greg Landrum	06a11de24c	more drawing updates	2013-03-22 04:02:19 +00:00
Greg Landrum	5b97b2ebab	working towards a resolutin for github issue 13	2013-03-21 06:21:34 +00:00
Greg Landrum	1b2bcd38dc	get draw demo working when cairo is not installed	2013-01-08 20:14:58 +00:00
Greg Landrum	e5640a1079	reflect move of cairo code	2012-12-04 05:16:00 +00:00
Greg Landrum	ee28352889	move the svg drawing code into GraphMol too	2012-12-03 16:03:02 +00:00
Greg Landrum	af4bf0a8c8	get the drawing demos building	2012-12-03 05:12:42 +00:00
Greg Landrum	49c8fdc591	this has been moved to Code/JavaWrappers several releases ago	2012-12-03 04:47:46 +00:00
Greg Landrum	38c5149c3e	move c++ drawing code from Demo to GraphMol	2012-12-03 04:40:33 +00:00
Greg Landrum	f8c1999207	update build system to work with boost v1.51	2012-10-26 03:48:04 +00:00
Greg Landrum	4e90f88ab7	get dashes working in the cairo drawing; ... additional improvements to the drawing	2012-09-20 04:12:24 +00:00
Greg Landrum	00b79222c7	modify drawing code so that it once again handles non-cyclic aromatic bonds (for fragments)	2012-09-19 02:52:37 +00:00
Greg Landrum	b50b4d4a5d	add D. Cosgrove's qt demo	2012-08-29 03:33:14 +00:00
Greg Landrum	cb795c7b5d	check in a contribution from David Cosgrove to improve drawing	2012-08-14 03:17:16 +00:00
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