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Add extract mol fragment api (#8811)
* Create a function to extract some specified atoms from a ROMol as a new ROMol by creating new graph (#8742) This adds a new api, `RDKit::MolOps::ExtractMolFragment`, to allow efficient extractions of mol fragments from large mols. Compared to the approach where we delete "unwanted" atoms/bonds from the input mol, this api is faster for small mols (about 2x faster) and at least 3x faster for big mols (was 10x faster for "CCC"*1000). * clang-format * review comments * cleanup * Consolidate copying subsets of molecules * Readd missing tests * Update comment to restart build * Remove missing test * Remove debugging comment, fix warnings * Fix warnings on gcc11 * Add docs * Make vector<bool> dynamic_bitset<> * Update copyright * Add swig wrappers * Use new designated constructor API * Fix windows builds * Change enum values from unsigned int to integer * Fix unsigned int variable * Update Code/GraphMol/Wrap/test_subset.py Co-authored-by: Greg Landrum <greg.landrum@gmail.com> * Update Code/GraphMol/Subset.cpp Co-authored-by: Greg Landrum <greg.landrum@gmail.com> * Update Code/JavaWrappers/gmwrapper/src-test/org/RDKit/ChemTransformsTests.java Co-authored-by: Greg Landrum <greg.landrum@gmail.com> * Reponse to review * Fix documentation * Remove comments * Remove unnecessary comments * Fix one liners * Change assertion to be clearer (and not one-liners) * Run clang-format --------- Co-authored-by: Your Name <you@example.com> Co-authored-by: Hussein Faara <hussein.faara@schrodinger.com> Co-authored-by: Brian Kelley <bkelley@glysade.com> Co-authored-by: Greg Landrum <greg.landrum@gmail.com>
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Greg Landrum
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@@ -227,6 +227,7 @@ typedef unsigned long long int uintmax_t;
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%include "../GeneralizedSubstruct.i"
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%include "../RascalMCES.i"
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%include "../Queries.i"
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%include "../Subset.i"
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// Create a class to throw various sorts of errors for testing. Required for unit tests in ErrorHandlingTests.java
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#ifdef INCLUDE_ERROR_GENERATOR
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