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(field: OEFieldBase, dirtyOnly: bool = False) → void

GetImpl() → OERecordImpl

add_field(f: OEFieldBase) → bool

check_field(field: OEFieldBase, matchMeta: bool = False) → int

clear()

clear_value(f: OEFieldBase) → bool

delete_field(f: OEFieldBase) → bool

flush()

get_bytes(f: OEFieldBase) → OEUCharVector
get_bytes(ret: OEUCharVector, f: OEFieldBase) → bool
get_bytes(fieldName: str) → OEUCharVector

get_child_record(f: OEFieldBase, key: str) → OERecord
get_child_record(f: OEFieldBase, key: int) → OERecord

get_child_records(f: OEFieldBase) → Dict[str, OERecord]
get_child_records(field: OEFieldBase = OEFieldBase()) → PyObject

get_field(name: str, include_meta: bool = True) → PyObject

get_field_meta(name: str) → OEFieldMeta

get_record_meta() → OERecordMeta

get_reference(f: OEFieldBase) → PyObject

get_source_id() → str

static get_version() → str

has_child_record(f: OEFieldBase, key: str) → bool
has_child_record(f: OEFieldBase, key: int) → bool

has_child_records(f: OEFieldBase) → bool

has_field(field: OEFieldBase, matchMeta: bool = False) → bool

has_value(field: OEFieldBase) → bool

is_empty() → bool

is_na(field: OEFieldBase) → bool
is_na(fieldName: str) → bool

set_bytes(f: OEFieldBase, d: OEUCharVector) → bool
set_bytes(f: OEFieldBase, d: OEOptionalUCharVector) → bool

set_record_meta(meta: OERecordMeta)

set_reference(f: OEFieldBase, val: PyObject) → PyObject

set_source_id(id: str)

property thisown: The membership flag

OEMolRecord class

class datarecord.OEMolRecord(*args)

Proxy of C++ OEDataFlow::OEMolRecord class.

GetAtomRecords(field: OEMolField) → Dict[str, OERecord]

GetBondRecords(field: OEMolField) → Dict[str, OERecord]

delete_atom_record(atom: OEAtomBase) → bool

delete_bond_record(bond: OEBondBase) → bool

delete_conf_record(conf: OEConfBase) → bool

get_atom_record(atom: OEAtomBase) → OERecord

get_atom_records(f: OEFieldBase = OEFieldBase()) → PyObject

get_bond_record(bond: OEBondBase) → OERecord

get_bond_records(f: OEFieldBase = OEFieldBase()) → PyObject

get_conf_record(conf: OEConfBase) → OERecord

get_conf_records(f: OEFieldBase = OEFieldBase()) → PyObject

get_mol(f: OEFieldBase = OEFieldBase()) → PyObject

get_mol_reference(f: OEFieldBase = OEFieldBase()) → PyObject

get_primary_mol_field(defName: str = 'Molecule', meta: OEFieldMeta = OEFieldMeta()) → OEMolField

has_atom_record(atom: OEAtomBase) → bool

has_bond_record(bond: OEBondBase) → bool

has_conf_record(conf: OEConfBase) → bool

has_mol(field: OEFieldBase = OEFieldBase()) → bool

set_atom_record(atom: OEAtomBase, record: OERecord)

set_bond_record(bond: OEBondBase, record: OERecord)

set_conf_record(conf: OEConfBase, record: OERecord)

set_mol(mol: OEMol, field: OEFieldBase = OEFieldBase(), meta: OEFieldMeta = OEFieldMeta()) → bool
set_mol(mol: PyObject, f: OEFieldBase = OEFieldBase(), meta: OEFieldMeta = OEFieldMeta()) → PyObject

set_mol_reference(mol: PyObject, f: OEFieldBase = 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

class datarecord.OEPrimaryMolField(*args, **kwargs)

Proxy of C++ OEDataFlow::OEPrimaryMolField class.

property thisown: The membership flag

OEFieldMeta class

class datarecord.OEFieldMeta(*args, **kwargs)

Proxy of C++ OEDataFlow::OEFieldMeta class.

static GetValue(name: str) → int

Merge(other: OEMeta)

add_attribute(key: int, val: str) → OEFieldMeta
add_attribute(key: int, val: float) → OEFieldMeta
add_attribute(key: int, val: int) → OEFieldMeta

add_relation(relationship: int, otherField: OEFieldBase) → OEFieldMeta

clear()

get_attribute(key: int) → PyObject

get_attributes(key: int = 0) → AttributeList

get_field_relations(name: str) → OEUIntVector

get_float_attribute(key: int, idx: int) → float

get_int_attribute(key: int, idx: int) → int

static get_name(key: int) → str

get_options() → OEUIntVector

get_related_fields() → OEStringVector

get_str_attribute(key: int, idx: int) → str

has_attribute(key: int) → bool
has_attribute(key: int, value: str) → bool
has_attribute(key: int, value: float) → bool
has_attribute(key: int, value: int) → bool

has_option(option: int) → bool

is_subset_of(other: OEMeta) → bool

remove_attribute(key: int) → OEFieldMeta
remove_attribute(key: int, val: str) → OEFieldMeta
remove_attribute(key: int, val: float) → OEFieldMeta
remove_attribute(key: int, val: int) → OEFieldMeta

remove_option(option: int) → OEFieldMeta

set_attribute(key: int, val: str) → OEFieldMeta
set_attribute(key: int, val: float) → OEFieldMeta
set_attribute(key: int, val: int) → OEFieldMeta

set_attributes(attrs: AttributeList)

set_option(option: int) → OEFieldMeta

set_options(options: OEUIntVector) → OEFieldMeta

property thisown: The membership flag

OERecordMeta class

class datarecord.OERecordMeta(*args)

Proxy of C++ OEDataFlow::OERecordMeta class.

static GetValue(name: str) → int

Merge(other: OEMeta)

add_attribute(key: int, val: str) → OERecordMeta
add_attribute(key: int, val: float) → OERecordMeta
add_attribute(key: int, val: int) → OERecordMeta

clear()

get_attribute(key: int) → PyObject

get_attributes(key: int = 0) → AttributeList

get_float_attribute(key: int, idx: int) → float

get_int_attribute(key: int, idx: int) → int

static get_name(key: int) → str

get_options() → OEUIntVector

get_str_attribute(key: int, idx: int) → str

has_attribute(key: int) → bool
has_attribute(key: int, value: str) → bool
has_attribute(key: int, value: float) → bool
has_attribute(key: int, value: int) → bool

has_option(option: int) → bool

is_subset_of(other: OEMeta) → bool

remove_attribute(key: int) → OERecordMeta
remove_attribute(key: int, val: str) → OERecordMeta
remove_attribute(key: int, val: float) → OERecordMeta
remove_attribute(key: int, val: int) → OERecordMeta

remove_option(option: int) → OERecordMeta

set_attribute(key: int, val: str) → OERecordMeta
set_attribute(key: int, val: float) → OERecordMeta
set_attribute(key: int, val: int) → OERecordMeta

set_attributes(attrs: AttributeList)

set_option(option: int) → OERecordMeta

set_options(options: OEUIntVector) → OERecordMeta

property thisown: The membership flag

Meta class

class datarecord.Meta

A class containing metadata constants used by the OEFieldMeta and OERecordMeta 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 Limits

Limits. Attribute type is float.

Lower

Upper

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 Chem

Chemistry-specific Relations. Attribute type is str.

MolDataFor

ConfDataFor

AtomDataFor

BondDataFor

LigandFor

ReceptorFor

QueryFor

class Source

A class defining column source attributes. Attribute type is str.

ID

JobID

ServiceID

Version

Query

class Units

A class defining unit options for columns.

class Amount

Amount Units

Mol

Item

class Angle

Angle Units

rad

deg

class Charge

Charge Units

Coulomb

PlanckCharge

class Concentration

Concentration Units

M

mM

uM

nM

mg_per_kg

ng_per_ml

ppm

ppb

class Current

Current Units

A

mA

uA

class Density

Density Units

e_per_A3

n_per_A3

class DipoleMoment

Dipole Moment Units

D

statCm

class ElectricalPotential

Potential Units

V

class Energy

Energy Units

Cal

kCal

J

kJ

Hartree

eV

kCal_per_mol

kJ_per_mol

kT

RT

class Entropy

Entropy Units

kCal_per_mol_K

kJ_per_mol_K

class Force

Force Units

N

dyn

H_per_Bohr

eV_per_A

kJ_per_mol_rad

kJ_per_mol_nm

kJ_per_mol_A

kCal_per_mol_rad

kCal_per_mol_nm

kCal_per_mol_A

class Frequency

Frequency Units

Hz

kHz

MHz

GHz

THz

Recip_cm

class Length

Length Units

m

mm

um

nm

A

Bohr

class MagneticField

Magnetic Field Units

T

G

class Mass

Mass Units

kg

g

mg

ug

ng

Da

class Power

Power Units

W

class Pressure

Pressure Units

Pa

kPa

bar

atm

mmHg

torr

class Temp

Temperature Units

C

F

K

class Time

Time Units

s

ms

us

ns

ps

fs

days

min

hours

class Velocity

Velocity Units

m_per_s

A_per_ps

class Volume

Volume Units

l

ml

ul

nl

A3

OEReadRecord function

datarecord.OEReadRecord(ifs, fmt='binary')

OEWriteRecord function

datarecord.OEWriteRecord(ofs, record, fmt='binary')

CustomHandler class

class datarecord.CustomHandler

create_link function

datarecord.create_link(record: OERecord, field: OEFieldBase | None = 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

Parameters:

record (OERecord) – Record to create a link to
field (OEField) – Field to create a link to, must be on record already

Returns:

Link Data