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(argOpts: OEFragBuilderOptions = OEFragBuilderOptions(OEFragBuilderMode_Strict)) -> OEMakeFragLib
OEMakeFragLib(arg2: OEMakeFragLib) -> OEMakeFragLib

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

AddFrag

AddFrag(arg2: OEMol) -> None

Adds the specified fragment to the currently loaded fragment library.

GenerateMissingFrags

GenerateMissingFrags(infile: oemolistream, outfile: oemolostream) -> None
GenerateMissingFrags(mol: Union[OEGraphMol,OEMol,OEQMol],
                     outfile: oemolostream) -> None

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

GetMissingFrags(infile: oemolistream) -> Iterable[OEMol]
GetMissingFrags(mol: Union[OEGraphMol,OEMol,OEQMol]) -> Iterable[OEMol]

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.