OEInChIOptions

class OEInChIOptions

This class is used to control the output for the OEFormat.INCHI and OEFormat.INCHIKEY formats. The options have a direct mapping between the flavors in the OEOFlavor.INCHI and OEOFlavor.INCHIKEY. The options also have a direct mapping into the options provided by the InChI library.

See also

Constructors

OEInChIOptions(unsigned int flavor = OEOFlavor::INCHI::Default)

The default constructor initializes the options class to the flavors indicated by the OEOFlavor.INCHI.Default constant.

OEInChIOptions(const OEInChIOptions &)

Copy constructor.

operator=

OEInChIOptions &operator=(const OEInChIOptions &rhs)

Assignment operator.

GetChiral

bool GetChiral() const

Returns a bool stating whether to use absolute stereochemistry.

GetFixedHLayer

bool GetFixedHLayer() const

Returns whether to include the fixed H-layer.

GetHydrogens

bool GetHydrogens() const

Returns whether to add H according to usual valences.

GetReconnectedMetals

bool GetReconnectedMetals() const

Returns whether to include reconnected metals.

GetStereo

bool GetStereo() const

Returns whether the stereo information in the input structure is ignored.

SetChiral

void SetChiral(bool val)

If set to true, use absolute stereochemistry, else relative stereochemistry (corresponds to InChI option “ChiralFlagOn”).

SetFixedHLayer

void SetFixedHLayer(bool val)

If set to true, do not allow for mobile hydrogens e.g. in tautomers (corresponds to InChI option “FixedH”).

SetHydrogens

void SetHydrogens(bool val)

If set to true, hydrogens are added according to usual valences (corresponds to the inverse of the InChI option “DoNotAddH”).

SetReconnectedMetals

void SetReconnectedMetals(bool val)

If set to true, include reconnected metals (corresponds to InChI option “RecMet”).

SetStereo

void SetStereo(bool val)

If set to true, stereo information is used from input structure (corresponds to the inverse of the InChI option “SNon”).