OEMakeFragLib

class OEMakeFragLib : public OEBuilderBase

This class defines an interface for generating a fragment library. The builder allows building either a partial or a complete fragment library by controlling the content of the fragment library currently loaded in the builder.

Code Examples

Making a Fragment Library example

The following methods are publicly inherited from OEBuilderBase:

The OEMakeFragLib class defines the following public methods:

AddFrag
GenerateMissingFrags
GetMissingFrags

Constructors

OEMakeFragLib(const OEFragBuilderOptions& argOpts = OEFragBuilderOptions(OEFragBuilderMode::Strict))
OEMakeFragLib(const OEMakeFragLib&)

Default and copy constructors. The default constructor instantiates the class with OEFragBuilderOptions with the OEFragBuilderMode.Strict mode.

AddFrag

void AddFrag(const OEChem::OEMCMolBase&)

Adds the specified fragment to the currently loaded fragment library.

GenerateMissingFrags

void GenerateMissingFrags(OEChem::oemolistream& ,
                          OEChem::oemolostream&) const
void GenerateMissingFrags(const OEChem::OEMolBase&,
                          OEChem::oemolostream&) const

Finds the missing fragments corresponding to the given input file stream or molecule, generates 3D structures of the fragments, and adds those to the output file stream.

GetMissingFrags

OESystem::OEIterBase<OEChem::OEMCMolBase>* GetMissingFrags(OEChem::oemolistream&) const
OESystem::OEIterBase<OEChem::OEMCMolBase>* GetMissingFrags(const OEChem::OEMolBase&) const

Finds the missing fragments corresponding to the given input file stream or molecule and returns a collection of the fragments. This method does not generate 3D structures of the fragments.