OpenEye-datarecord API Reference¶
Note
For information about the OERecord class and other underlying implementation details, see the relevant reference documentation on the OpenEye toolkits.
OERecord class¶
- class datarecord.OERecord(*args)¶
Proxy of C++ OEDataFlow::OERecord class.
- CheckCache(OERecord self, OEFieldBase field, bool dirtyOnly=False) std::shared_ptr< void > ¶
- GetImpl(OERecord self) OEDataFlow::OERecordImpl ¶
- GetImpl(OERecord self) OEDataFlow::OERecordImpl const *
- add_field(OERecord self, OEFieldBase f) bool ¶
- check_field(OERecord self, OEFieldBase field, bool matchMeta=False) unsigned int ¶
- clear(OERecord self)¶
- clear_value(OERecord self, OEFieldBase f) bool ¶
- delete_field(OERecord self, OEFieldBase f) bool ¶
- flush(OERecord self)¶
- get_bytes(OERecord self, OEFieldBase f) OEUCharVector ¶
- get_bytes(OERecord self, OEUCharVector ret, OEFieldBase f) bool
- get_bytes(OERecord self, std::string const & fieldName) OEUCharVector
- get_child_record(OERecord self, OEFieldBase f, std::string const & key) OERecord ¶
- get_child_record(OERecord self, OEFieldBase f, int key) OERecord
- get_child_records(OERecord self, OEFieldBase f) std::map< std::string,OEDataFlow::OERecord > ¶
- get_child_records(OERecord self, OEFieldBase field=OEDataFlow::OEFieldBase()) PyObject
- get_field(OERecord self, std::string const & name, bool include_meta=True) PyObject ¶
- get_field_meta(OERecord self, std::string const & name) OEFieldMeta ¶
- get_record_meta(OERecord self) OERecordMeta ¶
- get_reference(OERecord self, OEFieldBase f) PyObject * ¶
- get_source_id(OERecord self) std::string ¶
- static get_version() std::string ¶
- has_child_record(OERecord self, OEFieldBase f, std::string const & key) bool ¶
- has_child_record(OERecord self, OEFieldBase f, int key) bool
- has_child_records(OERecord self, OEFieldBase f) bool ¶
- has_field(OERecord self, OEFieldBase field, bool matchMeta=False) bool ¶
- has_value(OERecord self, OEFieldBase field) bool ¶
- is_empty(OERecord self) bool ¶
- is_na(OERecord self, OEFieldBase field) bool ¶
- is_na(OERecord self, std::string const & fieldName) bool
- set_bytes(OERecord self, OEFieldBase f, OEUCharVector d) bool ¶
- set_bytes(OERecord self, OEFieldBase f, OEOptionalUCharVector d) bool
- set_record_meta(OERecord self, OERecordMeta meta)¶
- set_reference(OERecord self, OEFieldBase f, PyObject * val) PyObject * ¶
- set_source_id(OERecord self, std::string const & id)¶
- property thisown¶
The membership flag
OEMolRecord class¶
- class datarecord.OEMolRecord(*args)¶
Proxy of C++ OEDataFlow::OEMolRecord class.
- GetAtomRecords(OEMolRecord self, OEMolField field) std::map< std::string,OEDataFlow::OERecord > ¶
- GetBondRecords(OEMolRecord self, OEMolField field) std::map< std::string,OEDataFlow::OERecord > ¶
- delete_atom_record(OEMolRecord self, OEAtomBase atom) bool ¶
- delete_bond_record(OEMolRecord self, OEBondBase bond) bool ¶
- delete_conf_record(OEMolRecord self, OEConfBase conf) bool ¶
- get_atom_records(OEMolRecord self, OEFieldBase f=OEFieldBase()) PyObject ¶
- get_bond_records(OEMolRecord self, OEFieldBase f=OEFieldBase()) PyObject ¶
- get_conf_records(OEMolRecord self, OEFieldBase f=OEFieldBase()) PyObject ¶
- get_mol(OEMolRecord self, OEFieldBase f=OEFieldBase()) PyObject ¶
- get_mol_reference(OEMolRecord self, OEFieldBase f=OEFieldBase()) PyObject ¶
- get_primary_mol_field(OEMolRecord self, std::string const defName="Molecule", OEFieldMeta meta=OEDataFlow::OEFieldMeta()) OEMolField ¶
- has_atom_record(OEMolRecord self, OEAtomBase atom) bool ¶
- has_bond_record(OEMolRecord self, OEBondBase bond) bool ¶
- has_conf_record(OEMolRecord self, OEConfBase conf) bool ¶
- has_mol(OEMolRecord self, OEFieldBase field=OEDataFlow::OEFieldBase()) bool ¶
- set_atom_record(OEMolRecord self, OEAtomBase atom, OERecord record)¶
- set_bond_record(OEMolRecord self, OEBondBase bond, OERecord record)¶
- set_conf_record(OEMolRecord self, OEConfBase conf, OERecord record)¶
- set_mol(OEMolRecord self, OEChem::OEMol const & mol, OEFieldBase field=OEDataFlow::OEFieldBase(), OEFieldMeta meta=OEDataFlow::OEFieldMeta()) bool ¶
- set_mol(OEMolRecord self, PyObject * mol, OEFieldBase f=OEFieldBase(), OEFieldMeta meta=OEFieldMeta()) PyObject
- set_mol_reference(OEMolRecord self, PyObject * mol, OEFieldBase f=OEFieldBase()) PyObject ¶
- property thisown¶
The membership flag
OEField class¶
- class datarecord.OEField(name, dataType, meta=None, read_only=False, nullable=False, units=None)¶
Types class¶
- class datarecord.Types¶
- Types.Record = <openeye.oechem.OERecordType; proxy of <Swig Object of type 'OEDataFlow::OEFieldType< OEDataFlow::OERecord > *'> >¶
Proxy of C++ OEDataFlow::OEFieldType< OEDataFlow::OERecord > class.
- Types.RecordVec = <openeye.oechem.OERecordVecType; proxy of <Swig Object of type 'OEDataFlow::OEVectorFieldType< OEDataFlow::OERecord > *'> >¶
Proxy of C++ OEDataFlow::OEVectorFieldType< OEDataFlow::OERecord > class.
OEMatchField class¶
- class datarecord.OEMatchField(name, dataType, meta=None, read_only=False, nullable=False)¶
OEPrimaryMolField class¶
OEFieldMeta class¶
- class datarecord.OEFieldMeta(*args, **kwargs)¶
Proxy of C++ OEDataFlow::OEFieldMeta class.
- static GetValue(std::string const & name) unsigned int ¶
- Merge(OEMeta self, OEMeta other)¶
- add_attribute(OEFieldMeta self, unsigned int key, std::string const & val) OEFieldMeta ¶
- add_attribute(OEFieldMeta self, unsigned int key, double const & val) OEFieldMeta
- add_attribute(OEFieldMeta self, unsigned int key, int const & val) OEFieldMeta
- add_relation(OEFieldMeta self, unsigned int relationship, OEFieldBase otherField) OEFieldMeta ¶
- clear(OEMeta self)¶
- get_attribute(OEMeta self, unsigned int key) PyObject * ¶
- get_attributes(OEMeta self, unsigned int key=0) AttributeList ¶
- get_field_relations(OEFieldMeta self, std::string const & name) OEUIntVector ¶
- get_float_attribute(OEMeta self, unsigned int key, unsigned int idx) double ¶
- get_int_attribute(OEMeta self, unsigned int key, unsigned int idx) int ¶
- static get_name(unsigned int key) std::string ¶
- get_options(OEMeta self) OEUIntVector ¶
- get_str_attribute(OEMeta self, unsigned int key, unsigned int idx) std::string ¶
- has_attribute(OEMeta self, unsigned int key) bool ¶
- has_attribute(OEMeta self, unsigned int key, std::string const & value) bool
- has_attribute(OEMeta self, unsigned int key, double const & value) bool
- has_attribute(OEMeta self, unsigned int key, int const & value) bool
- has_option(OEMeta self, unsigned int option) bool ¶
- is_subset_of(OEMeta self, OEMeta other) bool ¶
- remove_attribute(OEFieldMeta self, unsigned int key) OEFieldMeta ¶
- remove_attribute(OEFieldMeta self, unsigned int key, std::string const & val) OEFieldMeta
- remove_attribute(OEFieldMeta self, unsigned int key, double const & val) OEFieldMeta
- remove_attribute(OEFieldMeta self, unsigned int key, int const & val) OEFieldMeta
- remove_option(OEFieldMeta self, unsigned int option) OEFieldMeta ¶
- set_attribute(OEFieldMeta self, unsigned int key, std::string const & val) OEFieldMeta ¶
- set_attribute(OEFieldMeta self, unsigned int key, double const & val) OEFieldMeta
- set_attribute(OEFieldMeta self, unsigned int key, int const & val) OEFieldMeta
- set_attributes(OEMeta self, AttributeList attrs)¶
- set_option(OEFieldMeta self, unsigned int option) OEFieldMeta ¶
- set_options(OEFieldMeta self, OEUIntVector options) OEFieldMeta ¶
- property thisown¶
The membership flag
OERecordMeta class¶
- class datarecord.OERecordMeta¶
Proxy of C++ OEDataFlow::OERecordMeta class.
- static GetValue(std::string const & name) unsigned int ¶
- Merge(OEMeta self, OEMeta other)¶
- add_attribute(OERecordMeta self, unsigned int key, std::string const & val) OERecordMeta ¶
- add_attribute(OERecordMeta self, unsigned int key, double const & val) OERecordMeta
- add_attribute(OERecordMeta self, unsigned int key, int const & val) OERecordMeta
- clear(OEMeta self)¶
- get_attribute(OEMeta self, unsigned int key) PyObject * ¶
- get_attributes(OEMeta self, unsigned int key=0) AttributeList ¶
- get_float_attribute(OEMeta self, unsigned int key, unsigned int idx) double ¶
- get_int_attribute(OEMeta self, unsigned int key, unsigned int idx) int ¶
- static get_name(unsigned int key) std::string ¶
- get_options(OEMeta self) OEUIntVector ¶
- get_str_attribute(OEMeta self, unsigned int key, unsigned int idx) std::string ¶
- has_attribute(OEMeta self, unsigned int key) bool ¶
- has_attribute(OEMeta self, unsigned int key, std::string const & value) bool
- has_attribute(OEMeta self, unsigned int key, double const & value) bool
- has_attribute(OEMeta self, unsigned int key, int const & value) bool
- has_option(OEMeta self, unsigned int option) bool ¶
- is_subset_of(OEMeta self, OEMeta other) bool ¶
- remove_attribute(OERecordMeta self, unsigned int key) OERecordMeta ¶
- remove_attribute(OERecordMeta self, unsigned int key, std::string const & val) OERecordMeta
- remove_attribute(OERecordMeta self, unsigned int key, double const & val) OERecordMeta
- remove_attribute(OERecordMeta self, unsigned int key, int const & val) OERecordMeta
- remove_option(OERecordMeta self, unsigned int option) OERecordMeta ¶
- set_attribute(OERecordMeta self, unsigned int key, std::string const & val) OERecordMeta ¶
- set_attribute(OERecordMeta self, unsigned int key, double const & val) OERecordMeta
- set_attribute(OERecordMeta self, unsigned int key, int const & val) OERecordMeta
- set_attributes(OEMeta self, AttributeList attrs)¶
- set_option(OERecordMeta self, unsigned int option) OERecordMeta ¶
- set_options(OERecordMeta self, OEUIntVector options) OERecordMeta ¶
- property thisown¶
The membership flag
Meta class¶
- class datarecord.Meta¶
A class containing metadata constants used by the
OEFieldMeta
andOERecordMeta
classes.- class Annotation¶
A class defining annotation attributes. Attribute type is str.
- Description¶
- Author¶
- Comments¶
- class Constraints¶
- class Display¶
A class defining hints for how to display information.
- Hidden¶
- AsMean¶
- AsRange¶
- Precision1¶
- Precision2¶
- Precision3¶
- Precision4¶
- PreferLog¶
- ColorBy¶
- MarkerBy¶
- SizeBy¶
- XAxis¶
- YAxis¶
- HiddenFrom3D¶
- HiddenFromSpreadsheet¶
- HiddenFromPlot¶
- HiddenFromTileView¶
- HiddenByDefault¶
- class Chem¶
- class Values¶
- class Flags¶
A class defining column option flags.
- ID¶
- Deprecated¶
- Range¶
- Categorical¶
- Ordinal¶
- Invalid¶
- Readonly¶
- DoNotSave¶
- Independent¶
- Experimental¶
- Calculated¶
- SDData¶
- GenericData¶
- PDBData¶
- UserCreated¶
- Optional¶
- Predicted¶
- class Hints¶
A class defining interpretation hint options for column data.
- Image¶
- Image_SVG¶
- Image_PNG¶
- Image_JPG¶
- Date¶
- URL¶
- ImageURL¶
- LargerValuesBetter¶
- SmallerValuesBetter¶
- ShardID¶
- ClusterID¶
- ClusterHead¶
- ClusterX¶
- ClusterY¶
- class Chem¶
Chemistry-specific Hints.
- PrimaryMol¶
- SMILES¶
- SMARTS¶
- Protein¶
- Receptor¶
- Conformer¶
- Reaction¶
- Markush¶
- FingerPrint¶
- SelectivityTarget¶
- PrimaryTarget¶
- Ligand¶
- Query¶
- MolReference¶
- ProteinSequence¶
- DNASequence¶
- RNASequence¶
- InChi¶
- InChiKey¶
- OrionMolURL¶
- ChemicalName¶
- RotorOffsetCompression¶
- GraphMol¶
- Virtual¶
- VirtualID¶
- CXSMILES¶
- class Relations¶
A class defining relationship attributes to other columns. The attribute type is str, for column names.
- ChildOf¶
- UnitsFor¶
- ErrorsFor¶
- DetailsFor¶
- MeanFor¶
- GroupID¶
- ReplacedBy¶
- AppliesTo¶
- CommentFor¶
- MeasurementUpperLimitFor¶
- MeasurementLowerLimitFor¶
- QualifierFor¶
- SplitFrom¶
- class Source¶
A class defining column source attributes. Attribute type is str.
- ID¶
- JobID¶
- ServiceID¶
- Version¶
- Query¶
create_link function¶
- datarecord.create_link(record: openeye.oechem.OERecord, field: Optional[openeye.oechem.OEFieldBase] = None) Dict ¶
Constructs a link object that can be used to link this record to another record as long as it has been uploaded to Orion.
Retrieval of Links is handled by Orion Client