Paolo Tosco 0e3aa77fd0 Make sure that added R-groups have non-zero coordinates (#3877) ...

* Make sure that added R-groups have non-zero coordinates

* - renamed setHydrogenCoords to setTerminalAtomCoords (and parameters accordingly)
- switched from ROMol* to RoMol& to remove a PRECONDITION
- documented the newly exposed C++ function
- added a Python wrapper
- added C++ and Python tests

* fixed conflicts and added a test

* Update Code/GraphMol/RGroupDecomposition/testRGroupDecomp.cpp

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

* Update Code/GraphMol/RGroupDecomposition/testRGroupDecomp.cpp

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

* Update Code/GraphMol/MolOps.h

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

* Update Code/GraphMol/Wrap/MolOps.cpp

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

* changes in response to review

Co-authored-by: Paolo Tosco <paolo.tosco@novartis.com>
Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

2021-03-19 08:17:56 +01:00

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