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Add a persistent GPU SubstructLibrary #357

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Merged
scal444 merged 1 commit into from
Oct 7, 2026
Merged

Add a persistent GPU SubstructLibrary #357

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7 changes: 7 additions & 0 deletions src/substruct/CMakeLists.txt
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Expand Up @@ -51,3 +51,10 @@ target_link_libraries(
PRIVATE ${RDKit_LIBS})
target_compile_options(substructure_search
PRIVATE $<$<COMPILE_LANGUAGE:CUDA>:-Xcompiler=-fopenmp>)

add_library(substruct_library substruct_library.cpp)
target_link_libraries(
substruct_library
PUBLIC substructure_search molecules
PRIVATE ${RDKit_LIBS} cuda_error_check device nvtx OpenMP::OpenMP_CXX
openmp_helpers)
7 changes: 7 additions & 0 deletions src/substruct/molecules.h
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Expand Up @@ -292,6 +292,13 @@ class MoleculesDevice {
*/
void addToBatch(const RDKit::ROMol* mol, MoleculesHost& batch);

/**
* @brief Append every molecule of src to dest, adjusting all offsets.
*
* Works for both target and query batches.
*/
void mergeBatch(MoleculesHost& dest, const MoleculesHost& src);

/**
* @brief Add a query molecule (from SMARTS) to an existing batch.
*
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