6 Commits

Author	SHA1	Message	Date
Greg Landrum	85f33083cd	add checked atom and bond iterators (#9290) ... * add checked iterators * support checked atom and bond iterators the idea here is to allow optional checking that the graph is not being modified while an iterator is active * ignore new member functions --------- Co-authored-by: Ric R <ricrogz@gmail.com>	2026-05-26 15:25:34 +02:00
Greg Landrum	2c6efb4a65	Add some std::ranges support (#9218) ... * initial ranges support for Atom/Bond iterators. needs more testing * support random access test sort more testing please * compiles on windows * fix size() more testing add some benchmarking * disable benchmarking code by default * do not allow modifying the graph through the iterators --------- Co-authored-by: = <=>	2026-04-13 17:13:04 +02:00
Greg Landrum	2957ab4576	switch to catch2 v3 (#6898) ... * switch to catch2 v3 Fixes #6894 * fix a couple of problems noticed in the CI builds * more warning cleanup * changes in response to review	2023-11-15 06:45:42 +01:00
Ric	58d135a874	Reformat C/C++ code ahead of 2023.03 release (#6295) ... * format files * format template files too	2023-04-28 04:42:35 +02:00
Paolo Tosco	6ef6958134	- added equality operator to CXXAtomIter and CXXBondIter classes such that they can used with implicit loop STL algorithms (#5995) ... - added relevant unit tests Co-authored-by: Tosco, Paolo <paolo.tosco@novartis.com>	2023-01-20 15:00:32 +01:00
Greg Landrum	85608555fe	add ROMol::atomNeighbors() and ROMol::atomBonds() (#4573) ... * add ROMol::atomBonds() and ROMol::atomNeighbors() methods * remove some warnings * start using the new code * add default for those template params * some more applications * get the SWIG builds working * get rid of extraneous ref * remove extraneous comments	2021-10-02 07:28:24 +02:00