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* Extend RDKit::MolStandardize with a validation and standardization Pipeline * suggested changes * apply clang-format * apply yapf * MolStandardize::FeaturesValidation optionally disallow dative bonds * add allowDativeBondType to MolStandardize::PipelineOptions * apply clang-format * make the API of other validation classes more consistent with MolStandardize::FeaturesValidation * apply clang-format * PipelineStage to enum class remove virtual functions from Pipeline class be explicit about enums * light refactoring to avoid what I think is an unnecessary call to `parse` * a bit of modernization * make the pipeline configurable * make parse and serialize configurable too * switch to storing pipeline stages using uints * add a simple test for providing a pipeline * update pointer alignment for clang-format * test modifying the parser and serializer * update swig requirement * changes in response to review * changes in response to review * rename PipelineResult's *MolBlock members to *MolData * upgrade swig to 4.2 in the CI environments * add a few missing export directives --------- Co-authored-by: greg landrum <greg.landrum@gmail.com>