6 Commits

Author SHA1 Message Date
Brian Kelley
75e8858a93 Fixes #7989 Incorrect benzyl deprotection reaction (#7990) 2024-11-07 18:34:59 +01:00
Greg Landrum
fd1752e006 disable Info and Debug logs by default (#5065)
* disable the info and debug logs by default

* adjust tests to the newly disabled logs

* add LogStateSetter

* namespace reorg

* add some tests

* remove vestigial code

* switch to using std::vector
2022-03-12 10:04:28 +01:00
Eisuke Kawashima
27f711a658 Run clang-tidy (readability-braces-around-statements) (#4977)
https://github.com/rdkit/rdkit/pull/3024#discussion_r526549843
2022-03-10 08:00:10 +01:00
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