OpenEye-datarecord API Reference

NOTE: Underlying C++ implementation docs are here: https://docs.eyesopen.com/toolkits/python/oechemtk/oerecord.html

OERecord class

class datarecord.OERecord(*args)

Proxy of C++ OEDataFlow::OERecord class.

add_field(OERecord self, OEFieldBase f)bool
check_field(OERecord self, OEFieldBase field, bool matchMeta=False)unsigned int

check_field(OERecord self, OEFieldBase field) -> 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) -> PyObject get_child_records(OERecord self) -> PyObject *

get_field(OERecord self, std::string const & name, bool include_meta=True)PyObject

get_field(OERecord self, std::string const & name) -> 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_field(OERecord self, OEFieldBase field) -> 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_record(OEMolRecord self, OEAtomBase atom)OERecord
get_atom_records(OEMolRecord self, OEFieldBase f)PyObject

get_atom_records(OEMolRecord self) -> PyObject *

get_bond_record(OEMolRecord self, OEBondBase bond)OERecord
get_bond_records(OEMolRecord self, OEFieldBase f)PyObject

get_bond_records(OEMolRecord self) -> PyObject *

get_conf_record(OEMolRecord self, OEConfBase conf)OERecord
get_conf_records(OEMolRecord self, OEFieldBase f)PyObject

get_conf_records(OEMolRecord self) -> PyObject *

get_mol(OEMolRecord self, OEFieldBase f)PyObject

get_mol(OEMolRecord self) -> PyObject *

get_mol_reference(OEMolRecord self, OEFieldBase f)PyObject

get_mol_reference(OEMolRecord self) -> PyObject *

get_primary_mol_field(OEMolRecord self, std::string const defName, OEFieldMeta meta)OEMolField

get_primary_mol_field(OEMolRecord self, std::string const defName) -> OEMolField get_primary_mol_field(OEMolRecord self) -> 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)bool

has_mol(OEMolRecord self) -> 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, OEFieldMeta meta)bool

set_mol(OEMolRecord self, OEChem::OEMol const & mol, OEFieldBase field) -> bool set_mol(OEMolRecord self, OEChem::OEMol const & mol) -> bool set_mol(OEMolRecord self, PyObject * mol, OEFieldBase f, OEFieldMeta meta) -> PyObject set_mol(OEMolRecord self, PyObject * mol, OEFieldBase f) -> PyObject set_mol(OEMolRecord self, PyObject * mol) -> PyObject *

set_mol_reference(OEMolRecord self, PyObject * mol, OEFieldBase f)PyObject

set_mol_reference(OEMolRecord self, PyObject * mol) -> PyObject *

property thisown

The membership flag

OEField class

class datarecord.OEField(name, dataType, meta=<openeye.oechem.OEFieldMeta; proxy of <Swig Object of type 'OEDataFlow::OEFieldMeta *'> >, read_only=False, nullable=False)

Types class

class datarecord.Types
Types.Record = <openeye.oechem.OERecordType; proxy of <Swig Object of type 'OEDataFlow::OEFieldType< OERecord > *'> >

Proxy of C++ OEDataFlow::OEFieldType<(OERecord)> class.

Types.RecordVec = <openeye.oechem.OERecordVecType; proxy of <Swig Object of type 'OEDataFlow::OEVectorFieldType< OEDataFlow::OERecord > *'> >

Proxy of C++ OEDataFlow::OEVectorFieldType<(OERecord)> class.

OEMatchField class

class datarecord.OEMatchField(name, dataType, meta=<openeye.oechem.OEFieldMeta; proxy of <Swig Object of type 'OEDataFlow::OEFieldMeta *'> >, 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(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)OEDataFlow::AttributeList

get_attributes(OEMeta self) -> OEDataFlow::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, OEDataFlow::AttributeList const & 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)OEDataFlow::AttributeList

get_attributes(OEMeta self) -> OEDataFlow::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, OEDataFlow::AttributeList const & 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 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
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