OEPositOptions

class OEPositOptions

OEPositOptions is used to setup various options used when performing a POSIT analysis.

There is currently two available options:

  • fullConformationalSearch - setting this option to false disables internal

    rotamer conformer searching during the flexible searching algorithm. Setting this option to false is not recommended but may be useful for crude analysis of input molecules with poor or unknown stereo designations. Setting this option to false requires use of an input 3D conformation during docking.

  • Ignore Nitrogen Stereo - ignore nitrogen stereo centers when generating internal conformations.

Constructor

OEPositOptions( bool fullConformationalSearch=true
                unsigned int posit_methods = OEPositMethod::ALL);

Constructs an OEPositOptions with the default settings. Call with fullConformationSearch to false to disable internal rotamer expansion during flexible fitting.

The choice of methods to use for fitting is controlled by setting the posit_methods parameter. See the OEPositMethod namespace for more details.

GetFullConformationSearch

bool GetFullConformationSearch() const

Retrieve the current full conformation search setting

GetIgnoreNitrogenStereo

bool GetIgnoreNitrogenStereo() const

Retrieve the current nitrogen stereo center setting. The default is false.

GetPositMethods

unsigned int GetPositMethods() const

Return the posing methods used by the OEPosit object. Methods are set as bits in the returned integer, see the OEPositMethod namespace for more details.

SetIgnoreNitrogenStereo

void SetIgnoreNitrogenStereo(bool)

If set to false, any molecule with unambiguous stereo centers will be processed. If set to true, any molecule with unambiguous stereo centers or ONLY ambiguous nitrogen stereo centers will be processed.

SetFullConformationSearch

void SetFullConformationSearch(bool)

Set the full conformation search to the specified value.

SetPositMethods

bool SetPositMethods(unsigned int)

Set the posing methods in use by the OEPosit object.

Methods are set as bits in the supplied integer, see the OEPositMethod namespace for more details.

If any unknown method’s bit is set, the previous methods are used and SetPositMethods returns false.