12 #include "../RDKitBase.h" 20 class MaximumCommonSubgraph;
51 NewBond(
unsigned from_atom,
unsigned bond_idx,
unsigned new_atom,
52 unsigned to_atom,
const Atom* a)
53 : SourceAtomIdx(from_atom),
57 EndAtomIdx(to_atom) {}
62 mutable std::vector<NewBond> NewBonds;
78 #ifdef DUP_SUBSTRUCT_CACHE 84 : CopyComplete(false),
86 LastAddedAtomsBeginIdx(0),
87 LastAddedBondsBeginIdx(0),
95 NewBonds = src.NewBonds;
104 #ifdef DUP_SUBSTRUCT_CACHE 117 #ifdef DUP_SUBSTRUCT_CACHE 120 LastAddedAtomsBeginIdx = getNumAtoms();
121 LastAddedBondsBeginIdx = getNumBonds();
130 unsigned maxAtoms)
const {
131 return RemainingBonds + getNumBonds() > maxBonds ||
132 (RemainingBonds + getNumBonds() == maxBonds &&
133 RemainingAtoms + getNumAtoms() > maxAtoms);
135 void computeRemainingSize(
const ROMol& qmol);
137 unsigned addAtom(
const Atom* atom);
138 unsigned addBond(
const Bond* bond);
139 void fillNewBonds(
const ROMol& qmol);
std::vector< TargetMatch > MatchResult
std::vector< unsigned > BondsIdx
std::map< unsigned, unsigned > SeedAtomIdxMap
void setMoleculeFragment(const Seed &src)
bool canGrowBiggerThan(unsigned maxBonds, unsigned maxAtoms) const
ROMol is a molecule class that is intended to have a fixed topology.
std::vector< bool > ExcludedBonds
unsigned LastAddedAtomsBeginIdx
unsigned getNumAtoms() const
class for representing a bond
MolFragment MoleculeFragment
DuplicatedSeedCache::TKey DupCacheKey
std::vector< const Bond * > Bonds
NewBond(unsigned from_atom, unsigned bond_idx, unsigned new_atom, unsigned to_atom, const Atom *a)
void createFromParent(const Seed *parent)
Seed & operator=(const Seed &src)
unsigned LastAddedBondsBeginIdx
std::vector< const Atom * > Atoms
The class for representing atoms.
std::vector< unsigned > AtomsIdx
unsigned getNumBonds() const