OEFragmentOptions¶

Attention

This is a preliminary API and may be improved based on user feedback. It is currently available in C++ and Python.

class OEFragmentOptions : public OESystem::OEOptions

This class provides an interface to setup basic options related to bioisosteric fragment overlap scoring.

The OEFragmentOptions class defines the following public methods:

GetMaxChiral and SetMaxChiral
GetMaxDegree and SetMaxDegree
GetMaxHeavy and SetMaxHeavy
GetMaxMolWt and SetMaxMolWt
GetMinDegree and SetMinDegree
GetMinHeavy and SetMinHeavy
GetSingleSourceMol and SetSingleSourceMol
GetSmarts and SetSmarts
SetSmartsFile

Constructors¶

OEFragmentOptions()
OEFragmentOptions(const OEFragmentOptions &)

Default and copy constructors.

operator=¶

OEFragmentOptions &operator=(const OEFragmentOptions &)

Assignment operator.

GetMaxChiral¶

unsigned GetMaxChiral() const

See SetMaxChiral method.

GetMaxDegree¶

unsigned GetMaxDegree() const

See SetMaxDegree method.

GetMaxHeavy¶

unsigned GetMaxHeavy() const

See SetMaxHeavy method.

GetMaxMolWt¶

double GetMaxMolWt() const

See SetMaxMolWt method.

GetMinDegree¶

unsigned GetMinDegree() const

See SetMinDegree method.

GetMinHeavy¶

unsigned GetMinHeavy() const

See SetMinHeavy method.

GetSingleSourceMol¶

bool GetSingleSourceMol() const

See SetSingleSourceMol method.

GetSmarts¶

std::string GetSmarts() const

See SetSmarts method.

SetMaxChiral¶

bool SetMaxChiral(const unsigned)

Sets the maximum allowable number of chiral centers (both atom and bond centers) in the generated fragments. Default: 3.

SetMaxDegree¶

bool SetMaxDegree(const unsigned)

Sets the maximum allowable number of attachment points in the generated fragments. Default: 3.

SetMaxHeavy¶

bool SetMaxHeavy(const unsigned)

Sets the maximum allowable number of heavy atoms in the generated fragments. Default: 15.

SetMaxMolWt¶

bool SetMaxMolWt(const double)

Sets the maximum allowable molecular weight in the generated fragments. Default: 350.

SetMinDegree¶

bool SetMinDegree(const unsigned)

Sets the minimum required number of attachment points in the generated fragments. Default: 1.

SetMinHeavy¶

bool SetMinHeavy(const unsigned)

Sets the minimum required number of heavy atoms in the generated fragments. Default: 1.

SetSingleSourceMol¶

bool SetSingleSourceMol(const bool) const

Sets flag if only a single source molecule is to be stored per fragment. The alternative is to store upto 5 source molecule information. Default: false

SetSmarts¶

bool SetSmarts(const std::string&) const

Sets the SMARTS definition for bonds to break. Built-in methods are recap, rlf, both (both rlf and recap), and all. User-defined set of rules can also be used by passing in a file with the desired SMARTS patterns. Default: all

SetSmartsFile¶

bool SetSmartsFile(const OEPlatform::oeostream&) const

Sets the SMARTS definition for bonds to break by passing in a file with the desired SMARTS patterns. This method takes precedence over the SetSmarts method.