OETautomerOptions

class OETautomerOptions

This class is used for setting options during tautomer enumeration with OEEnumerateTautomers.

By default, OEEnumerateTautomers will return the “canonical” tautomer, regardless of the tautomer submitted to the function. This “canonical” tautomer is extremely useful for efficient and reliable tautomer cheminformatics, such as database searching. The OETautomerOptions::SetRankTautomers method can be used to make OEEnumerateTautomers generate a tautomer more “reasonable” for depiction for chemists.

Constructors

OETautomerOptions(const OETautomerOptions &rhs)
OETautomerOptions(unsigned int maxGenerated=0, bool rank=false, bool warts=true,
                  unsigned int level=0, bool carbonHybrid=false,
                  bool saveStereo=false, unsigned int maxZoneSize=35,
                  unsigned int maxTautomericAtoms = 70, float maxTime = 120)

Default and copy constructors.

operator=

OETautomerOptions &operator=(const OETautomerOptions &rhs)

Assignment operator.

GetApplyWarts

bool GetApplyWarts() const

Returns setting for warts application of {title}_1, {title}_2, etc, on tautomers.

GetCarbonHybridization

bool GetCarbonHybridization() const

Returns setting for whether or not carbon hybridization changes are allowed. Allowing sp2-sp3 changes of carbon atoms can significantly increase computation time.

GetLevel

unsigned int GetLevel() const

Returns level for tautomerization. Higher levels allow less likely atomic transitions to occur.

GetMaxSearchTime

float GetMaxSearchTime() const

Returns the maximum search time in seconds allowed for a molecule.

GetMaxTautomericAtoms

unsigned int GetMaxTautomericAtoms() const

Returns the maximum number of tautomeric atoms allowed in a molecule.

GetMaxTautomersGenerated

unsigned int GetMaxTautomersGenerated() const

Returns setting for maximum number of tautomers that may be generated for each input molecule.

GetMaxZoneSize

unsigned int GetMaxZoneSize() const

Returns setting for maximum number of atoms allowed in a continuous tautomerization zone.

GetRankTautomers

bool GetRankTautomers() const

Returns setting for whether or not tautomers are ranked and ordered before being returned. By default, this is false, i.e., the canonical tautomer is returned as the first molecule in the iterator. As opposed to the most “reasonable” tautomer being returned first.

GetSaveStereo

bool GetSaveStereo() const

Returns setting for whether atoms and bonds with labeled stereochemistry are fixed or allowed to participate in tautomerization.

SetApplyWarts

void SetApplyWarts(bool warts)

Sets whether warts of {title}_1, {title}_2, etc, are added to tautomers.

SetCarbonHybridization

void SetCarbonHybridization(bool carbonHybrid)

Sets whether carbon hybridization changes are allowed. Allowing sp2-sp3 changes of carbon atoms can significantly increase computation time.

SetLevel

void SetLevel(unsigned int level)

Sets level for tautomerization. Higher levels allow less likely atomic transitions to occur.

SetMaxSearchTime

void SetMaxSearchTime(float maxSearchTime)

Sets the maximum search time in seconds allowed for a molecule.

SetMaxTautomericAtoms

void SetMaxTautomericAtoms(unsigned int maxTautomerAtoms)

Sets the maximum number of tautomeric atoms allowed in a molecule.

SetMaxTautomersGenerated

void SetMaxTautomersGenerated(unsigned int max)

Sets the maximum number of tautomers that may be generated per input molecule.

SetMaxZoneSize

void SetMaxZoneSize(unsigned int maxZoneSize)

Sets the maximum number of atoms allowed in a continuous tautomerization zone.

SetRankTautomers

void SetRankTautomers(bool rank)

Sets whether or not tautomers are ranked and ordered before being returned. Setting this argument to true will cause the most “reasonable” tautomer to be returned as the first tautomer, opposed to the “canonical” tautomer being returned first.

The “canonical” tautomer may or may not be a suitable representative tautomer for depiction. To fill this role, the SetRankTautomers(true) provides “reasonable” tautomer forms for any input molecule.

SetSaveStereo

void SetSaveStereo(bool saveStereo)

Sets whether atoms and bonds with labeled stereochemistry are fixed or allowed to participate in tautomerization.