Paolo Tosco 4451bcde67 Make sure that ResonanceMolSupplier substructure matches are uniquified consistently (#4274) ...

* make sure that ResonanceMolSupplier subtructure matches are uniquified consistently

* Fixes github #4311 (#4312)

* a bit of simple refactoring

* Fixes #4311

- adds getValenceContrib() to QueryBond
- adds hasBondTypeQuery() and hasComplexBondTypeQuery() to QueryOps namespace
- atoms with complex bond type queries now have explict and implicit valences of 0
- adds tests for the above

* add a test

* Support using SubstructMatchParameters in RGD (#4318)

* support substructure search parameters in RGD.
Still needs testing/verification of the enhanced stereo stuff

* test enhanced stereo

* add support to python wrapper

unfortunately some python reformatting got mixed in there.

* addressed comments in review

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

2021-07-13 06:54:07 +02:00

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