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Fix dead RDKIT_NEW_FLAG_API gate in ETKDG chirality and bounds code #205

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Merged
scal444 merged 1 commit into from
Jun 12, 2026
Merged

Fix dead RDKIT_NEW_FLAG_API gate in ETKDG chirality and bounds code #205

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2 changes: 1 addition & 1 deletion rdkit_extensions/CMakeLists.txt
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Expand Up @@ -44,7 +44,7 @@ target_link_libraries(mmff_optimize INTERFACE ${RDKit_LIBS} CUDA::cudart
add_library(rdkit_dist_geom_flattened dist_geom_flattened_builder.cpp)
target_link_libraries(
rdkit_dist_geom_flattened
PRIVATE ${RDKit_LIBS} device_vector
PRIVATE ${RDKit_LIBS} device_vector nvmolkit_versions
PUBLIC dist_geom)

add_library(rdkit_bounds_matrix bounds_matrix.cpp)
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6 changes: 4 additions & 2 deletions rdkit_extensions/dist_geom_flattened_builder.cpp
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Expand Up @@ -9,6 +9,8 @@
#include <map>
#include <sstream>

#include "versions.h"

// No clang-tidy for 1:1 RDKit ports.
// NOLINTBEGIN

Expand Down Expand Up @@ -444,8 +446,8 @@ void addLongRangeDistanceConstraints(nvMolKit::DistGeom::Energy3DForceContribsHo
for (unsigned int i = 1; i < numAtoms; ++i) {
for (unsigned int j = 0; j < i; ++j) {
if (!atomPairs[j * numAtoms + i]) {
const double l = mmat.getLowerBound(i, j);
const double u = mmat.getUpperBound(i, j);
double l = mmat.getLowerBound(i, j);
double u = mmat.getUpperBound(i, j);
#if RDKIT_NEW_FLAG_API
double fdist = etkdgDetails.boundsMatForceScaling * 10.0;
if (!etkdgDetails.constrainedAtoms.empty() && etkdgDetails.constrainedAtoms[i] &&
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1 change: 1 addition & 0 deletions src/CMakeLists.txt
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Expand Up @@ -96,6 +96,7 @@ target_link_libraries(
ff_kernel_utils
dist_geom
rdkit_dist_geom_flattened
nvmolkit_versions
etkdg)

add_library(etkdg etkdg.cpp)
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3 changes: 2 additions & 1 deletion src/etkdg_stage_stereochem_checks.cu
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Expand Up @@ -15,6 +15,7 @@

#include "src/etkdg_stage_stereochem_checks.h"
#include "src/forcefields/kernel_utils.cuh"
#include "versions.h"
namespace nvMolKit {
namespace detail {

Expand Down Expand Up @@ -466,7 +467,7 @@ void ETKDGChiralCheckBase::loadChiralDataset(const ETKDGContext& ctx,
idx2Host.push_back(check->d_idx2 + atomIndexOffset);
idx3Host.push_back(check->d_idx3 + atomIndexOffset);
idx4Host.push_back(check->d_idx4 + atomIndexOffset);
#if (RDKIT_VERSION_MAJOR > 2024 || (RDKIT_VERSION_MAJOR == 2024 && RDKIT_VERSION_MINOR >= 9))
#if RDKIT_NEW_FLAG_API
structureFlagsHost.push_back(check->d_structureFlags);
#else
structureFlagsHost.push_back(0);
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10 changes: 4 additions & 6 deletions src/versions.h.in
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Expand Up @@ -6,13 +6,11 @@
#define RDKIT_VERSION_PATCH @RDKit_VERSION_PATCH@


namespace nvMolKit {
// Account for API break adding d_structureFlags. Our GPU codepath always includes it, but
// for an earlier version we pass in 1.0 to not change results. The CPU API must be adapted here and in
// chiralty ETKDG code.
constexpr bool RDKIT_NEW_FLAG_API = (RDKIT_VERSION_MAJOR > 2024 || (RDKIT_VERSION_MAJOR == 2024 && RDKIT_VERSION_MINOR >= 9));


} // namespace nvMolKit
// chiralty ETKDG code. This must be a preprocessor macro: it gates calls to the ChiralSet structureFlags
// constructor overload, which only exists on RDKit >= 2024.09, so the branch cannot be compiled on older
// versions. Consumers select the codepath with `#if RDKIT_NEW_FLAG_API`.
#define RDKIT_NEW_FLAG_API (RDKIT_VERSION_MAJOR > 2024 || (RDKIT_VERSION_MAJOR == 2024 && RDKIT_VERSION_MINOR >= 9))

#endif // NVMOLKIT_VERSIONS_H
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