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 fraglib currently loaded in the builder.
Code Examples
Making Fragment Library example
- The following methods are publicly inherited from
OEBuilderBase
: - The
OEMakeFragLib
class defines the following public methods:
Constructors¶
OEMakeFragLib()
OEMakeFragLib(const OEFragBuilderOptions&)
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.
See also
AddFragLib
method.
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.