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3f7caf0147
* 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>
28 lines
711 B
OpenEdge ABL
28 lines
711 B
OpenEdge ABL
%{
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#include <GraphMol/MolStandardize/MolStandardize.h>
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#include <GraphMol/MolStandardize/Pipeline.h>
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namespace RDKit {
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namespace MolStandardize {
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bool operator==(const PipelineLogEntry & rhs, const PipelineLogEntry & lhs) {
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return (rhs.status == lhs.status) && (rhs.detail == lhs.detail);
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}
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bool operator!=(const PipelineLogEntry & rhs, const PipelineLogEntry & lhs) {
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return !(rhs == lhs);
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}
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}
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}
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%}
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%include <std_vector.i>
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namespace std {
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%template(PipelineLog) std::vector<RDKit::MolStandardize::PipelineLogEntry>;
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}
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%include <GraphMol/MolStandardize/MolStandardize.h>
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#if defined SWIGJAVA
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%include "enumtypeunsafe.swg"
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#endif
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%include <GraphMol/MolStandardize/Pipeline.h>
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