3 Commits

Author	SHA1	Message	Date
Greg Landrum	e970148830	Allow applying single-reactant/single-product reactions in place (#4511) ... * minor preparatory refactor * add test * add reaction literals * tests for the new literals * add runReactant first steps to making things work * remove works * backup * all current tests passing except bond-order changes some atom-property copying fixed * bond changes now work * handle atomic stereo * some cleanup and more tests * docs * not-working * add KekulizeIfPossible() * return a value from KekulizeIfPossible * Revert "not-working" This reverts commit 2ebd8a5519. * add in-place reactions to python wrapper * simplify deprotection wrapper code * support in-place deprotection * changes in response to review * forgotten change	2021-09-26 14:35:23 -04:00
Eisuke Kawashima	48f4f3ee82	Run clang-tidy (modernize-pass-by-value) (#4224)	2021-06-14 06:57:08 +02:00
Brian Kelley	202c863302	[WIP] Deprotection Library (#3294) ... * Add deprotection library * Add copyrights * Add dll exports * Fix doc strings, use std::shared_ptr * Changes for Review * clang-format * Fix seg fault and compile issues * Fix namespace issue * Add examples to datastructure and use them for testing * Make the test actually compile and run * Remove greek character	2020-09-11 05:35:36 +02:00