 |
RDKit
Open-source cheminformatics and machine learning.
|
Go to the documentation of this file.
13 #include "../RDKitBase.h"
21 class MaximumCommonSubgraph;
53 NewBond(
unsigned from_atom,
unsigned bond_idx,
unsigned new_atom,
54 unsigned to_atom,
const Atom* a)
55 : SourceAtomIdx(from_atom),
59 EndAtomIdx(to_atom) {}
64 mutable std::vector<NewBond> NewBonds;
80 #ifdef DUP_SUBSTRUCT_CACHE
86 : CopyComplete(false),
88 LastAddedAtomsBeginIdx(0),
89 LastAddedBondsBeginIdx(0),
97 NewBonds = src.NewBonds;
106 #ifdef DUP_SUBSTRUCT_CACHE
119 #ifdef DUP_SUBSTRUCT_CACHE
122 LastAddedAtomsBeginIdx = getNumAtoms();
123 LastAddedBondsBeginIdx = getNumBonds();
132 unsigned maxAtoms)
const {
133 return RemainingBonds + getNumBonds() > maxBonds ||
134 (RemainingBonds + getNumBonds() == maxBonds &&
135 RemainingAtoms + getNumAtoms() > maxAtoms);
std::vector< unsigned > BondsIdx
std::vector< unsigned > AtomsIdx
std::map< unsigned, unsigned > SeedAtomIdxMap
void fillNewBonds(const ROMol &qmol)
void computeRemainingSize(const ROMol &qmol)
class for representing a bond
NewBond(unsigned from_atom, unsigned bond_idx, unsigned new_atom, unsigned to_atom, const Atom *a)
unsigned addBond(const Bond *bond)
Seed & operator=(const Seed &src)
The class for representing atoms.
unsigned LastAddedBondsBeginIdx
DuplicatedSeedCache::TKey DupCacheKey
void createFromParent(const Seed *parent)
MolFragment MoleculeFragment
unsigned LastAddedAtomsBeginIdx
unsigned addAtom(const Atom *atom)
void setMoleculeFragment(const Seed &src)
void grow(MaximumCommonSubgraph &mcs) const
unsigned getNumAtoms() const
std::vector< TargetMatch > MatchResult
unsigned getNumBonds() const
std::vector< const Bond * > Bonds
#define RDKIT_FMCS_EXPORT
std::vector< bool > ExcludedBonds
bool canGrowBiggerThan(unsigned maxBonds, unsigned maxAtoms) const
std::vector< const Atom * > Atoms