This class defines an interface for generating an initial 3D structure of a molecule, by connecting pre-generated fragment coordinates that constitutes the molecule. Building 3D structure of a molecule with this builder is fast when all the fragments constituting a molecule are available in the fraglib associated with the builder. This builder makes no effort to obtain a low energy conformer of the molecule.
OEMolBuilder() OEMolBuilder(const OEMolBuilderOptions&) OEMolBuilder(const OEMolBuilder&)
Default and copy constructors.
OEMolBuilder &operator=(const OEMolBuilder&)
void AddFragLib() void AddFragLib(const std::string &) void AddFragLib(OEPlatform::oeistream &)
Adds a fragments library to be used for pre-generated fragment coordinates during molecule building. When the OEMolBuilder.AddFragLib is called without a parameter, the built-in fragments library is loaded immediately. By default, the built-in fragments library does not load until OEMolBuilder.Build is called for the first time.
bool Build(OEChem::OEMCMolBase&) bool Build(OEChem::OEMCMolBase&, const OEConfFixOptions&)
Generates 3D structure for a molecule. Returns true if the process succeeds. The second argument provided with appropriate options can be used to fix part of a molecule structure to predefined coordinates.
Clears all fragment libraries from the builder.
void SetOptions(const OEMolBuilderOptions&)
Sets options for building the molecule 3D-structures.