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 set up options for fragmenting molecules when building a bioisosteric fragment database. These options control fragment generation, size constraints, and structural properties.

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
OEFragmentOptions(arg2: OEFragmentOptions) -> OEFragmentOptions

Default and copy constructors.

operator=

Assignment operator.

GetMaxChiral

GetMaxChiral() -> int

See SetMaxChiral method.

GetMaxDegree

GetMaxDegree() -> int

See SetMaxDegree method.

GetMaxHeavy

GetMaxHeavy() -> int

See SetMaxHeavy method.

GetMaxMolWt

GetMaxMolWt() -> float

See SetMaxMolWt method.

GetMinDegree

GetMinDegree() -> int

See SetMinDegree method.

GetMinHeavy

GetMinHeavy() -> int

See SetMinHeavy method.

GetSingleSourceMol

GetSingleSourceMol() -> bool

See SetSingleSourceMol method.

GetSmarts

GetSmarts() -> str

See SetSmarts method.

SetMaxChiral

SetMaxChiral(value: int) -> bool

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

SetMaxDegree

SetMaxDegree(value: int) -> bool

Sets the maximum allowed attachment points in generated fragments. Default: 3.

SetMaxHeavy

SetMaxHeavy(value: int) -> bool

Sets the maximum allowed heavy atoms in generated fragments. Default: 15.

SetMaxMolWt

SetMaxMolWt(value: float) -> bool

Sets the maximum allowed molecular weight for generated fragments. Default: 350.

SetMinDegree

SetMinDegree(value: int) -> bool

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

SetMinHeavy

SetMinHeavy(value: int) -> bool

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

SetSingleSourceMol

SetSingleSourceMol(value: bool) -> bool

Sets whether to store only a single source molecule per fragment. When disabled (default), stores information for up to five source molecules. Default: false

SetSmarts

SetSmarts(value: str) -> bool

Sets the SMARTS pattern for bonds to break during fragmentation. Built-in options are recap, rlf, both (both rlf and recap), and all. Default: all

SetSmartsFile

SetSmartsFile(value: oeisstream) -> bool
SetSmartsFile(filename: str) -> bool

Sets SMARTS patterns for bonds to break from a file. The first overload accepts a filename and the second accepts an oeisstream. This method takes precedence over the SetSmarts method.