18 Commits

Author	SHA1	Message	Date
Greg Landrum	e35f7db009	Cleanup/get atoms and bonds (#9243)	2026-04-18 05:22:09 +02:00
David Cosgrove	1604a8b738	Fix off-by-one error in Reduced Graph fingerprint bitstring. (#8385) ... * Fix off-by-one error in bitstring. * Response to review. --------- Co-authored-by: David Cosgrove <david@cozchemix.co.uk>	2025-04-07 13:20:19 +02:00
Greg Landrum	da6cd73168	Run clang-format across everything (#7849) ... * run clang-format-18 across Code/*.cpp and Code/*.h * run clang-format-18 across External	2024-09-26 13:39:02 +02:00
Greg Landrum	2e3f31990d	Allow batch editing of molecules: removal only (#3875) ... * backup * simple first pass, passes all tests * cleanup a bunch of existing uses * ensure that we can safely add atoms/bonds while in edit mode * add context manager on python side * handle exceptions properly in those * changes in response to review	2021-03-11 05:10:43 +01:00
Paolo Tosco	f04a9c9a42	- switched to using std::vector<unsigned int> for isotopichs property (#3878) ... - switched to using std::vector<int> instead of std::list<int> for _ErGAtomTypes property - added RegisterListConverter<std::vector<unsigned int>> Co-authored-by: Paolo Tosco <paolo.tosco@novartis.com>	2021-03-05 16:37:43 +01:00
Ric	703fe5a225	Remove boost::foreach from public headers (#3820) ... * remove include from headers * update implementation files * completely remove BOOST_FOREACH (#7) * convert those changes to use auto * get rid of all usage of BOOST_FOREACH Co-authored-by: Greg Landrum <greg.landrum@gmail.com>	2021-02-17 14:15:48 +01:00
Greg Landrum	d41752d558	run clang-tidy with readability-braces-around-statements (#2899) ... * run clang-tidy with readability-braces-around-statements clang-format the results clean up all the parts that clang-tidy-8 broke * fix problem on windows	2020-01-25 14:19:32 +01:00
Greg Landrum	915cf08faa	run clang-format with c++-11 style over that	2017-04-22 17:19:10 +02:00
Greg Landrum	7c0bb0b743	clang-tidy output	2017-04-22 17:09:24 +02:00
Greg Landrum	e08e0d16d8	first pass, using google style	2015-11-14 14:58:11 +01:00
Brian Kelley	daa7e62258	Fixes signed conversion issues (use rdcast)	2015-10-18 15:16:38 -04:00
Brian Kelley	403a3d6b7c	Suppresses Boost warnings	2015-10-18 13:41:03 -04:00
Brian Kelley	a146c3826a	Remove unused variables/functions and register keyword	2015-10-18 10:01:00 -04:00
Greg Landrum	d854911647	further progress	2015-09-11 11:22:45 +02:00
Greg Landrum	de2ae071ee	update feature defs to match intent of paper: S only an acceptor in rare cases	2015-09-11 11:22:45 +02:00
Greg Landrum	70f26f21bb	builds now	2015-09-11 11:22:45 +02:00
Greg Landrum	af92a112ac	seems to be working, needs tests	2015-09-11 11:21:43 +02:00
Greg Landrum	51ebc9da1e	backup commit	2015-09-11 11:21:43 +02:00