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If templates match, skip ring number check (#9217)

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* remove ring mathcing for templates

* remove extra code

* remove empty lines

* fix build error
This commit is contained in:
Nic Zonta
2026-04-23 19:21:29 +02:00
committed by greg landrum
parent 0166c4aefc
commit dbd8cf35b4
2 changed files with 9 additions and 9 deletions
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9
Code/GraphMol/Depictor/EmbeddedFrag.cpp
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@@ -452,8 +452,7 @@ static bool checkStereoChemistry(const RDKit::ROMol &mol,
return true;
}
bool EmbeddedFrag::matchToTemplate(const RDKit::INT_VECT &ringSystemAtoms,
unsigned int ring_count) {
bool EmbeddedFrag::matchToTemplate(const RDKit::INT_VECT &ringSystemAtoms) {
CoordinateTemplates &coordinate_templates =
CoordinateTemplates::getRingSystemTemplates();
@@ -495,8 +494,6 @@ bool EmbeddedFrag::matchToTemplate(const RDKit::INT_VECT &ringSystemAtoms,
// and bond count first
if (mol->getNumBonds() != numBonds) {
continue;
} else if (mol->getRingInfo()->numRings() != ring_count) {
continue;
}
// also check if the mol atoms have the same connectivity as the template
#ifdef _MSC_VER
@@ -634,7 +631,7 @@ void EmbeddedFrag::embedFusedRings(const RDKit::VECT_INT_VECT &fusedRings,
(fusedRings.size() > 1 ||
(fusedRings.size() == 1 && fusedRings[0].size() > 8))) {
RDKit::Union(fusedRings, funion);
bool found_template = matchToTemplate(funion, fusedRings.size());
bool found_template = matchToTemplate(funion);
if (found_template) {
// we are done
return;
@@ -656,7 +653,7 @@ void EmbeddedFrag::embedFusedRings(const RDKit::VECT_INT_VECT &fusedRings,
if (coreRings.size() > 1 && coreRings.size() < fusedRings.size()) {
// look for a template that matches the core ring system
RDKit::Union(coreRings, funion);
bool found_template = matchToTemplate(funion, coreRings.size());
bool found_template = matchToTemplate(funion);
if (found_template) {
doneRings = coreRingsIds;
}

9
Code/GraphMol/Depictor/EmbeddedFrag.h
View File

@@ -28,7 +28,11 @@ typedef boost::shared_array<double> DOUBLE_SMART_PTR;
//! Class that contains the data for an atoms that has already been embedded
class RDKIT_DEPICTOR_EXPORT EmbeddedAtom {
public:
typedef enum { UNSPECIFIED = 0, CISTRANS, RING } EAtomType;
typedef enum {
UNSPECIFIED = 0,
CISTRANS,
RING
} EAtomType;
EmbeddedAtom() { neighs.clear(); }
@@ -372,8 +376,7 @@ class RDKIT_DEPICTOR_EXPORT EmbeddedFrag {
double totalDensity();
// returns true if fused rings found a template
bool matchToTemplate(const RDKit::INT_VECT &ringSystemAtoms,
unsigned int ring_count);
bool matchToTemplate(const RDKit::INT_VECT &ringSystemAtoms);
void embedFusedRings(const RDKit::VECT_INT_VECT &fusedRings,
bool useRingTemplates);