Greg Landrum f5a54af475 A collection of MolStandardize improvements (#4118) ...

* Swap to using a data structure for default normalization parameters

* bring the default fragment data into the code too

* cleanup

* add reionizer parameters via data

change fragment parse failures to ValueErrorExceptions

* tautomer parameters in the code

* got a little over-enthusiastic in that last cleanup

* use boost::flyweight to cache normalization and charge data params

* a bit more cleanup

* support reading params from JSON

* fragments from JSON
single-call for fragment removal

* add a one-liner for the canonical tautomer

* quick refactor

* Fixes #4115

* complete the parents

* docs

* move the definitions to a namespace and make them const

* see if switching to c++14 fixes the CI compile problems with g++ 5.5

* somewhat uglier way of solving the initalizer list problem

2021-05-19 09:11:23 +02:00

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