Files
rdkit/Code/GraphMol/ChemTransforms
Gareth Jones 0d68b2f50b Bug/github5613 (#5735)
* Undo change to master

* Fixed typo in tests

* Undo change to master

* Initial development and test

* Sort of working tests

* Copy corodinates to new core

* Clear stereochemistry on core atoms with unlabelled rgroups

* Fixed typo in tests

* Undo change to master

* Fixed typo in tests

* Undo change to master

* Fixed typo in tests

* Undo change to master

* Continuing development

* Updated development

* Fixed Chirality Issues

* All tests working

* Remove some unused code

* Fixed typo in tests

* Undo change to master

* Fixed typo in tests

* Undo change to master

* Fixed typo in tests

* Undo change to master

* Working tests

* Tidy test code

* Adjust catch_rgd for stereochemistry in output cores

* Build ring info in output cores

* Fix Mac OS bug

* Fix for MCS and onlyMatchAtRGroups

* Brian's optimization suggestion

* Fix core group coordinate bug

* Test for replaceCore and multiple core bonds to chiral atom

* Fixed typo in tests

* Undo change to master

* Fixed typo in tests

* Undo change to master

* Fixed typo in tests

* Undo change to master

* Fixed typo in tests

* Undo change to master

* Fixed typo in tests

* Undo change to master

* Fixed typo in tests

* Undo change to master

* Update Code/GraphMol/RGroupDecomposition/RGroupDecompParams.cpp

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* Update Code/GraphMol/RGroupDecomposition/RGroupDecompParams.cpp

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* Changes in response to Greg's code review

* R group stereo bond attachment fix

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>
2022-12-16 05:36:49 +01:00
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