osmordred: add smarts291 Abraham SMARTS feature set (291 features)#35
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guillaume-osmo wants to merge 1 commit into
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osmordred: add smarts291 Abraham SMARTS feature set (291 features)#35guillaume-osmo wants to merge 1 commit into
guillaume-osmo wants to merge 1 commit into
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Adds the SMARTS291 descriptor set: 291 SMARTS-based features for Abraham
solvation-parameter prediction (A/S/B/E/L/V models) computed in C++, exposed
via CalcAbrahamFeatures, ExtractSMARTS291Batch, ExtractSMARTS291FromMolsBatch,
and HasSMARTS291Support.
- Code/GraphMol/Descriptors/smarts291/{SMARTS291.h,abraham_integration.cpp,
abraham_queries.cpp,abraham_queries.h,test_smarts291.cpp}
- CMake wiring + Python wrapper bindings under RDK_BUILD_OSMORDRED.
- Distinct symbols from osmordred's calcAbrahams (no collision); CalcAbrahams
binding already present in the base, so not re-added.
Independent of the osmordredv3 PR and the rdkit217 PR; branches off osmordred.
Assisted by Claude
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Adds the smarts291 descriptor set — 291 SMARTS-based features for Abraham solvation-parameter prediction (A/S/B/E/L/V models), computed in C++.
Independent of the osmordredv3 PR and the rdkit217 PR; branches off
osmordred.Contents
Code/GraphMol/Descriptors/smarts291/{SMARTS291.h,abraham_integration.cpp,abraham_queries.cpp,abraham_queries.h,test_smarts291.cpp}CalcAbrahamFeatures,ExtractSMARTS291Batch,ExtractSMARTS291FromMolsBatch,HasSMARTS291Support) underRDK_BUILD_OSMORDRED.Notes
calcAbrahams(different functions), so no collision; the existingCalcAbrahamsbinding in the base is left untouched.Assisted by Claude