Brian Kelley cf9ea71384 First pass at MolZip (now with bond stereo!) (#3644) ...

* First pass at MolZip (sans bond stereo)

* Add support for bond stereo zipping

* Add molzip swig wrappers

* Add simple python wrapper/tests

* Remove smiles round tripping now that fragmentOnBonds is fixed

* Responses to review

* AtomMaps and Isotopes must explicitly be set

* Add molzip single molecule api isotope test

* Add missing %newobject

* Add better python docs, label test

* fix docs add a test for molzip

* Update Code/GraphMol/ChemTransforms/MolFragmenter.cpp

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

* Add missing case breaks

* Add more preconditions, move mark and restore to private functions

* Remove unused and redunddant code

* optimize get_other_atom

* Add single arg molzip test

* Update Code/GraphMol/Wrap/rough_test.py

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

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

2020-12-25 05:15:12 +01:00

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