rdkit

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jones-gareth 21a8a263bd Tautomer search (#3205 )

* TautomerQuery class

* working test

* Comment header

* Merge with master. Greg's suggestions. More tests. Python wrapper

* Updated Pattern Fingerprints to merge with master. Reset email

* Java/C# wrappers. Java test

* Java/C# wrappers. Java test

* Java/C# wrappers. Java test

* Greg suggestions of 6_2_2020

* Explicit types in Java TautomerQueryTests class

* Update Code/GraphMol/QueryOps.h

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

* get windows dll builds working

* Removed tautomer query wrappers from RDKit namespace

* Fixes from evaluation

* Template molecule identification fix. Greg's suggestion

* Final check search functor for evaluating template matches as they are found

Co-authored-by: Gareth Jones <gjones@glysade.com>
Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

2020-06-24 17:27:40 +02:00