OELibraryGen

class OELibraryGen

This class represents OELibraryGen.

Constructors

OELibraryGen()
OELibraryGen(const OELibraryGen &rhs)
OELibraryGen(const char *, bool strictSmirks=true)

Default and copy constructors.

operator=

OELibraryGen &operator=(const OELibraryGen &rhs)

operator()

bool operator()(OEMolBase &) const

operator bool

operator bool() const

AddStartingMaterial

unsigned int AddStartingMaterial(const OEMolBase &mol, unsigned int reacnum,
                                 bool umatch=true)
unsigned int AddStartingMaterial(OESystem::OEIter<OEMolBase> &,
                                 unsigned int reacnum, bool umatch=true)
unsigned int AddStartingMaterial(OESystem::OEIterBase<OEMolBase> *,
                                 unsigned int reacnum, bool umatch=true)

ClearStartingMaterial

void ClearStartingMaterial(unsigned reacnum)

GetAssignMapIdx

bool GetAssignMapIdx() const

GetExplicitHydrogens

bool GetExplicitHydrogens() const

GetProducts

OESystem::OEIterBase<OEMolBase> *GetProducts() const

GetRemoveUnmappedFragments

bool GetRemoveUnmappedFragments() const

GetStartingMaterial

OESystem::OEIterBase<OEMolBase> *GetStartingMaterial(unsigned int rnum) const

GetTitleSeparator

bool GetTitleSeparator(const char *c) const

GetValenceCorrection

bool GetValenceCorrection() const

Init

bool Init(const char *c, bool strictSmirks=true)
bool Init(const OEQMolBase &, bool strictSmirks=true)

NumReactants

unsigned int NumReactants() const

SetAssignMapIdx

bool SetAssignMapIdx(bool)

SetExplicitHydrogens

bool SetExplicitHydrogens(bool)

SetRemoveUnmappedFragments

bool SetRemoveUnmappedFragments(bool)

SetStartingMaterial

unsigned int SetStartingMaterial(const OEMolBase &mol, unsigned int reacnum,
                                 bool umatch=true)
unsigned int SetStartingMaterial(OESystem::OEIter<OEMolBase> &,
                                 unsigned int reacnum, bool umatch=true)
unsigned int SetStartingMaterial(OESystem::OEIterBase<OEMolBase> *,
                                 unsigned int reacnum, bool umatch=true)

SetTitleSeparator

bool SetTitleSeparator(const char *c)

SetValenceCorrection

bool SetValenceCorrection(bool)