OEDBBuilder

Attention

This is a preliminary API and may be improved based on user feedback. It is currently available in C++ and Python.

class OEDBBuilder

This class defines interface for building two-dimensional Brood fragments database.

The OEDBBuilder class defines the following public methods:

Add
AddCSV
Expand
Filter
Generate
GetFrag
GetFragSmiles
GetFragSmilesCSV
GetFrags
NumFrags
Screen

Constructors

OEDBBuilder()

Constructor.

Add

bool Add(OEChem::OEMCMolBase &frag)
bool Add(OESystem::OEIter<OEChem::OEMCMolBase> &frag)
bool Add(const std::string& smiles);
bool Add(const std::vector<std::string>& vecSmiles);

Add the specified fragment(s) to the database. In the SMILES based overloads, fragment SMILES in the format as obtained from GetFragSmiles are expected.

AddCSV

bool AddCSV(const std::vector<std::string>& vecSmiles);

Add fragments from the specified CSV SMILES strings, SMILES as obtained from GetFragSmilesCSV is expected.

Expand

bool Expand(const OEConfGen::OEFlipperOptions& opts);

Expands the database by stereo-enumerating the fragments curently contained.

Filter

bool Filter(OEMolProp::OEFilter& filter);

Filters the database fragments curently contained.

Generate

bool Generate(const OEChem::OEMolBase& mol);

Generate fragment from the specified molecule and add the generated fragment(s) to the database.

GetFrag

bool GetFrag(OEChem::OEMCMolBase &mol, const std::string &smiles) const

Obtains the fragment defined by the specified SMILES string. Method returns false if a fragment with specified SMILES does not exist. SMILES in the format as obtained from GetFragSmiles is expected.

GetFragSmiles

std::vector<std::string> GetFragSmiles() const
bool GetFragSmiles(std::vector<std::string>&) const

Returns the SMILES strings corresponding to the current database.

GetFragSmilesCSV

std::vector<std::string> GetFragSmilesCSV() const
bool GetFragSmilesCSV(std::vector<std::string>&) const

Returns the CSV SMILES strings corresponding to the current database. The CSV SMILES contains SMILES of the fragment in a special comma-separated string format.

GetFrags

OESystem::OEIterBase<OEChem::OEMCMolBase> *GetFrags() const

Returns the two-dimensional fragments corresponding to the current database.

NumFrags

unsigned NumFrags() const

Returns the number of fragments corresponding to the current database.

Screen

bool Screen(const OEDBScreenOptions& opts)

Screens the fragments in the current database.