CDPL.Chem.ControlParameterDefault Class Reference

Provides default values for built-in control-parameters. More...

Inheritance diagram for CDPL.Chem.ControlParameterDefault:

Static Public Attributes
bool	STRICT_ERROR_CHECKING = False
	Default setting (= False) for the control-parameter Chem.ControlParameter.STRICT_ERROR_CHECKING.
bool	ORDINARY_HYDROGEN_DEPLETE = True
	Default setting (= True) for the control-parameter Chem.ControlParameter.ORDINARY_HYDROGEN_DEPLETE.
bool	BOND_MEMBER_SWAP_STEREO_FIX = True
	Default setting (= True) for the control-parameter Chem.ControlParameter.BOND_MEMBER_SWAP_STEREO_FIX.
string	RECORD_SEPARATOR = '\n'
	Default setting (= "\n") for the control-parameter Chem.ControlParameter.RECORD_SEPARATOR.
bool	JME_SEPARATE_COMPONENTS = True
	Default setting (= True) for the control-parameter Chem.ControlParameter.JME_SEPARATE_COMPONENTS.
int	COORDINATES_DIMENSION = 1
	Default setting (= 1) for the control-parameter Chem.ControlParameter.COORDINATES_DIMENSION.
string	INCHI_INPUT_OPTIONS = ''
	Default setting (= "") for the control-parameter Chem.ControlParameter.INCHI_INPUT_OPTIONS.
string	INCHI_OUTPUT_OPTIONS = '/WarnOnEmptyStructure /AuxNone /NEWPSOFF'
	Default setting (= "/WarnOnEmptyStructure /AuxNone /NEWPSOFF") for the control-parameter Chem.ControlParameter.INCHI_OUTPUT_OPTIONS.
bool	CHECK_LINE_LENGTH = False
	Default setting (= False) for the control-parameter Chem.ControlParameter.CHECK_LINE_LENGTH.
bool	MDL_IGNORE_PARITY = False
	Default setting (= False) for the control-parameter Chem.ControlParameter.MDL_IGNORE_PARITY.
bool	MDL_TRIM_STRINGS = True
	Default setting (= True) for the control-parameter Chem.ControlParameter.MDL_TRIM_STRINGS.
bool	MDL_TRIM_LINES = False
	Default setting (= False) for the control-parameter Chem.ControlParameter.MDL_TRIM_LINES.
bool	MDL_TRUNCATE_STRINGS = False
	Default setting (= False) for the control-parameter Chem.ControlParameter.MDL_TRUNCATE_STRINGS.
bool	MDL_TRUNCATE_LINESS = False
bool	MDL_UPDATE_TIMESTAMP = False
	Default setting (= False) for the control-parameter Chem.ControlParameter.MDL_UPDATE_TIMESTAMP.
int	MDL_CTAB_VERSION = 0
	Default setting (= MDLDataFormatVersion.UNDEF) for the control-parameter Chem.ControlParameter.MDL_CTAB_VERSION.
int	MDL_RXN_FILE_VERSION = 0
	Default setting (= MDLDataFormatVersion.UNDEF) for the control-parameter Chem.ControlParameter.MDL_RXN_FILE_VERSION.
bool	MDL_OUTPUT_CONF_ENERGY_TO_ENERGY_FIELD = False
	Default setting (= False) for the control-parameter Chem.ControlParameter.MDL_OUTPUT_CONF_ENERGY_TO_ENERGY_FIELD.
bool	MDL_OUTPUT_CONF_ENERGY_AS_SD_ENTRY = False
	Default setting (= False) for the control-parameter Chem.ControlParameter.MDL_OUTPUT_CONF_ENERGY_AS_SD_ENTRY.
string	MDL_CONF_ENERGY_SD_TAG = '<Energy>'
	Default setting (= "<Energy>") for the control-parameter Chem.ControlParameter.MDL_CONF_ENERGY_SD_TAG.
bool	MDL_ENABLE_AROMATIC_BOND_TYPES = False
	Default setting (= False) for the control-parameter Chem.ControlParameter.MDL_ENABLE_AROMATIC_BOND_TYPES. More...
string	SMILES_RECORD_FORMAT = 'SN'
	Default setting (= "S") for the control-parameter Chem.ControlParameter.SMILES_RECORD_FORMAT.
bool	SMILES_OUTPUT_CANONICAL_FORM = False
	Default setting (= False) for the control-parameter Chem.ControlParameter.SMILES_OUTPUT_CANONICAL_FORM. More...
bool	SMILES_OUTPUT_KEKULE_FORM = False
	Default setting (= False) for the control-parameter Chem.ControlParameter.SMILES_OUTPUT_KEKULE_FORM. More...
bool	SMILES_OUTPUT_ATOM_STEREO = True
	Default setting (= True) for the control-parameter Chem.ControlParameter.SMILES_OUTPUT_ATOM_STEREO. More...
bool	SMILES_OUTPUT_BOND_STEREO = True
	Default setting (= True) for the control-parameter Chem.ControlParameter.SMILES_OUTPUT_BOND_STEREO. More...
bool	SMILES_OUTPUT_RING_BOND_STEREO = True
	Default setting (= True) for the control-parameter Chem.ControlParameter.SMILES_OUTPUT_RING_BOND_STEREO. More...
int	SMILES_MIN_STEREO_BOND_RING_SIZE = 8
	Default setting (= 8) for the control-parameter Chem.ControlParameter.SMILES_MIN_STEREO_BOND_RING_SIZE.
bool	SMILES_OUTPUT_ISOTOPE = True
	Default setting (= True) for the control-parameter Chem.ControlParameter.SMILES_OUTPUT_ISOTOPE. More...
bool	SMILES_OUTPUT_HYDROGEN_COUNT = True
	Default setting (= True) for the control-parameter Chem.ControlParameter.SMILES_OUTPUT_HYDROGEN_COUNT. More...
bool	SMILES_RXN_OUTPUT_ATOM_MAPPING_ID = True
	Default setting (= True) for the control-parameter Chem.ControlParameter.SMILES_OUTPUT_ATOM_MAPPING_ID on reaction SMILES output. More...
bool	SMILES_MOL_OUTPUT_ATOM_MAPPING_ID = False
	Default setting (= False) for the control-parameter Chem.ControlParameter.SMILES_OUTPUT_ATOM_MAPPING_ID on molecule SMILES output. More...
bool	SMILES_OUTPUT_SINGLE_BONDS = False
	Default setting (= False) for the control-parameter Chem.ControlParameter.SMILES_OUTPUT_SINGLE_BONDS. More...
bool	SMILES_OUTPUT_AROMATIC_BONDS = False
	Default setting (= False) for the control-parameter Chem.ControlParameter.SMILES_OUTPUT_AROMATIC_BONDS. More...
bool	SMILES_NO_ORGANIC_SUBSET = False
	Default setting (= False) for the control-parameter Chem.ControlParameter.SMILES_NO_ORGANIC_SUBSET.
bool	MULTI_CONF_IMPORT = True
	Default setting (= True) for the control-parameter Chem.ControlParameter.MULTI_CONF_IMPORT.
bool	MULTI_CONF_EXPORT = True
	Default setting (= True) for the control-parameter Chem.ControlParameter.MULTI_CONF_EXPORT.
	MULTI_CONF_INPUT_PROCESSOR = None
	Default setting (= reference to Chem.DefaultMultiConfMoleculeInputProcessor instance) for the control-parameter Chem.ControlParameter.MULTI_CONF_INPUT_PROCESSOR.
bool	OUTPUT_CONF_ENERGY_AS_COMMENT = False
	Default setting (= False) for the control-parameter Chem.ControlParameter.OUTPUT_CONF_ENERGY_AS_COMMENT.
string	CONF_INDEX_NAME_SUFFIX_PATTERN = ''
	Default setting (= "") for the control-parameter Chem.ControlParameter.CONF_INDEX_NAME_SUFFIX_PATTERN.
bool	CDF_OUTPUT_SINGLE_PRECISION_FLOATS = True
	Default setting (= True) for the control-parameter Chem.ControlParameter.CDF_OUTPUT_SINGLE_PRECISION_FLOATS.
bool	MOL2_ENABLE_EXTENDED_ATOM_TYPES = False
	Default setting (= False) for the control-parameter Chem.ControlParameter.MOL2_ENABLE_EXTENDED_ATOM_TYPES.
bool	MOL2_ENABLE_AROMATIC_BOND_TYPES = False
	Default setting (= False) for the control-parameter Chem.ControlParameter.MOL2_ENABLE_AROMATIC_BOND_TYPES.
bool	MOL2_CALC_FORMAL_CHARGES = True
	Default setting (= True) for the control-parameter Chem.ControlParameter.MOL2_CALC_FORMAL_CHARGES.
int	MOL2_CHARGE_TYPE = 1
	Default setting (= MOL2ChargeType.NO_CHARGES) for the control-parameter Chem.ControlParameter.MOL2_CHARGE_TYPE.
int	MOL2_MOLECULE_TYPE = 1
	Default setting (= MOL2MoleculeType.SMALL) for the control-parameter Chem.ControlParameter.MOL2_MOLECULE_TYPE.
bool	MOL2_OUTPUT_SUBSTRUCTURES = True
	Default setting (= True) for the control-parameter Chem.ControlParameter.MOL2_OUTPUT_SUBSTRUCTURES.
bool	MOL2_READ_PARTIAL_AS_FORMAL_CHARGES = False
	Default setting (= False) for the control-parameter Chem.ControlParameter.MOL2_READ_PARTIAL_AS_FORMAL_CHARGES. More...
bool	MOL2_OUTPUT_FORMAL_CHARGES = False
	Default setting (= False) for the control-parameter Chem.ControlParameter.MOL2_OUTPUT_FORMAL_CHARGES. More...
bool	COMMENT_IS_NAME = True
bool	XYZ_PERCEIVE_CONNECTIVITY = True
	Default setting (= True) for the control-parameter Chem.ControlParameter.XYZ_PERCEIVE_CONNECTIVITY. More...
bool	XYZ_PERCEIVE_BOND_ORDERS = True
	Default setting (= True) for the control-parameter Chem.ControlParameter.XYZ_PERCEIVE_BOND_ORDERS. More...
bool	XYZ_CALC_FORMAL_CHARGES = True
	Default setting (= True) for the control-parameter Chem.ControlParameter.XYZ_CALC_FORMAL_CHARGES. More...
bool	CML_OUTPUT_XML_DECLARATION = True
	Default setting (= True) for the control-parameter Chem.ControlParameter.CML_OUTPUT_XML_DECLARATION. More...
string	CML_OUTPUT_ELEMENT_NAMESPACE = ''
	Default setting (= "") for the control-parameter Chem.ControlParameter.CML_OUTPUT_ELEMENT_NAMESPACE. More...
bool	CML_OUTPUT_ATOM_PARITY = True
	Default setting (= True) for the control-parameter Chem.ControlParameter.CML_OUTPUT_ATOM_PARITY. More...
bool	CML_OUTPUT_SINGLE_BOND_STEREO = True
	Default setting (= True) for the control-parameter Chem.ControlParameter.CML_OUTPUT_SINGLE_BOND_STEREO. More...
bool	CML_OUTPUT_DOUBLE_BOND_STEREO = True
	Default setting (= True) for the control-parameter Chem.ControlParameter.CML_OUTPUT_DOUBLE_BOND_STEREO. More...
bool	CML_ENABLE_AROMATIC_BOND_TYPES = False
	Default setting (= False) for the control-parameter Chem.ControlParameter.CML_ENABLE_AROMATIC_BOND_TYPES. More...
bool	CML_OUTPUT_MOLECULE_NAME = True
	Default setting (= True) for the control-parameter Chem.ControlParameter.CML_OUTPUT_MOLECULE_NAME. More...
bool	CML_OUTPUT_STRUCTURE_DATA = True
	Default setting (= True) for the control-parameter Chem.ControlParameter.CML_OUTPUT_STRUCTURE_DATA. More...
bool	CML_OUTPUT_ISOTOPE = True
	Default setting (= True) for the control-parameter Chem.ControlParameter.CML_OUTPUT_ISOTOPE. More...
bool	CML_OUTPUT_SPIN_MULTIPLICITY = True
	Default setting (= True) for the control-parameter Chem.ControlParameter.CML_OUTPUT_SPIN_MULTIPLICITY. More...
bool	CML_OUTPUT_COMPACT_ATOM_DATA = False
	Default setting (= False) for the control-parameter Chem.ControlParameter.CML_OUTPUT_COMPACT_ATOM_DATA. More...
bool	CML_OUTPUT_COMPACT_BOND_DATA = False
	Default setting (= False) for the control-parameter Chem.ControlParameter.CML_OUTPUT_COMPACT_BOND_DATA. More...

Detailed Description

Provides default values for built-in control-parameters.

Member Data Documentation

MDL_ENABLE_AROMATIC_BOND_TYPES

bool CDPL.Chem.ControlParameterDefault.MDL_ENABLE_AROMATIC_BOND_TYPES = False

static

Default setting (= False) for the control-parameter Chem.ControlParameter.MDL_ENABLE_AROMATIC_BOND_TYPES.

Since

1.3

SMILES_OUTPUT_CANONICAL_FORM

bool CDPL.Chem.ControlParameterDefault.SMILES_OUTPUT_CANONICAL_FORM = False

static

Default setting (= False) for the control-parameter Chem.ControlParameter.SMILES_OUTPUT_CANONICAL_FORM.

Since

1.2

SMILES_OUTPUT_KEKULE_FORM

bool CDPL.Chem.ControlParameterDefault.SMILES_OUTPUT_KEKULE_FORM = False

static

Default setting (= False) for the control-parameter Chem.ControlParameter.SMILES_OUTPUT_KEKULE_FORM.

Since

1.2

SMILES_OUTPUT_ATOM_STEREO

bool CDPL.Chem.ControlParameterDefault.SMILES_OUTPUT_ATOM_STEREO = True

static

Default setting (= True) for the control-parameter Chem.ControlParameter.SMILES_OUTPUT_ATOM_STEREO.

Since

1.2

SMILES_OUTPUT_BOND_STEREO

bool CDPL.Chem.ControlParameterDefault.SMILES_OUTPUT_BOND_STEREO = True

static

Default setting (= True) for the control-parameter Chem.ControlParameter.SMILES_OUTPUT_BOND_STEREO.

Since

1.2

SMILES_OUTPUT_RING_BOND_STEREO

bool CDPL.Chem.ControlParameterDefault.SMILES_OUTPUT_RING_BOND_STEREO = True

static

Default setting (= True) for the control-parameter Chem.ControlParameter.SMILES_OUTPUT_RING_BOND_STEREO.

Since

1.2

SMILES_OUTPUT_ISOTOPE

bool CDPL.Chem.ControlParameterDefault.SMILES_OUTPUT_ISOTOPE = True

static

Default setting (= True) for the control-parameter Chem.ControlParameter.SMILES_OUTPUT_ISOTOPE.

Since

1.2

SMILES_OUTPUT_HYDROGEN_COUNT

bool CDPL.Chem.ControlParameterDefault.SMILES_OUTPUT_HYDROGEN_COUNT = True

static

Default setting (= True) for the control-parameter Chem.ControlParameter.SMILES_OUTPUT_HYDROGEN_COUNT.

Since

1.3

SMILES_RXN_OUTPUT_ATOM_MAPPING_ID

bool CDPL.Chem.ControlParameterDefault.SMILES_RXN_OUTPUT_ATOM_MAPPING_ID = True

static

Default setting (= True) for the control-parameter Chem.ControlParameter.SMILES_OUTPUT_ATOM_MAPPING_ID on reaction SMILES output.

Since

1.2

SMILES_MOL_OUTPUT_ATOM_MAPPING_ID

bool CDPL.Chem.ControlParameterDefault.SMILES_MOL_OUTPUT_ATOM_MAPPING_ID = False

static

Default setting (= False) for the control-parameter Chem.ControlParameter.SMILES_OUTPUT_ATOM_MAPPING_ID on molecule SMILES output.

Since

1.2

SMILES_OUTPUT_SINGLE_BONDS

bool CDPL.Chem.ControlParameterDefault.SMILES_OUTPUT_SINGLE_BONDS = False

static

Default setting (= False) for the control-parameter Chem.ControlParameter.SMILES_OUTPUT_SINGLE_BONDS.

Since

1.2

SMILES_OUTPUT_AROMATIC_BONDS

bool CDPL.Chem.ControlParameterDefault.SMILES_OUTPUT_AROMATIC_BONDS = False

static

Default setting (= False) for the control-parameter Chem.ControlParameter.SMILES_OUTPUT_AROMATIC_BONDS.

Since

1.2

MOL2_READ_PARTIAL_AS_FORMAL_CHARGES

bool CDPL.Chem.ControlParameterDefault.MOL2_READ_PARTIAL_AS_FORMAL_CHARGES = False

static

Default setting (= False) for the control-parameter Chem.ControlParameter.MOL2_READ_PARTIAL_AS_FORMAL_CHARGES.

Since

1.2.3

MOL2_OUTPUT_FORMAL_CHARGES

bool CDPL.Chem.ControlParameterDefault.MOL2_OUTPUT_FORMAL_CHARGES = False

static

Default setting (= False) for the control-parameter Chem.ControlParameter.MOL2_OUTPUT_FORMAL_CHARGES.

Since

1.2.3

XYZ_PERCEIVE_CONNECTIVITY

bool CDPL.Chem.ControlParameterDefault.XYZ_PERCEIVE_CONNECTIVITY = True

static

Default setting (= True) for the control-parameter Chem.ControlParameter.XYZ_PERCEIVE_CONNECTIVITY.

Since

1.1

XYZ_PERCEIVE_BOND_ORDERS

bool CDPL.Chem.ControlParameterDefault.XYZ_PERCEIVE_BOND_ORDERS = True

static

Default setting (= True) for the control-parameter Chem.ControlParameter.XYZ_PERCEIVE_BOND_ORDERS.

Since

1.1

XYZ_CALC_FORMAL_CHARGES

bool CDPL.Chem.ControlParameterDefault.XYZ_CALC_FORMAL_CHARGES = True

static

Default setting (= True) for the control-parameter Chem.ControlParameter.XYZ_CALC_FORMAL_CHARGES.

Since

1.1

CML_OUTPUT_XML_DECLARATION

bool CDPL.Chem.ControlParameterDefault.CML_OUTPUT_XML_DECLARATION = True

static

Default setting (= True) for the control-parameter Chem.ControlParameter.CML_OUTPUT_XML_DECLARATION.

Since

1.2

CML_OUTPUT_ELEMENT_NAMESPACE

string CDPL.Chem.ControlParameterDefault.CML_OUTPUT_ELEMENT_NAMESPACE = ''

static

Default setting (= "") for the control-parameter Chem.ControlParameter.CML_OUTPUT_ELEMENT_NAMESPACE.

Since

1.2

CML_OUTPUT_ATOM_PARITY

bool CDPL.Chem.ControlParameterDefault.CML_OUTPUT_ATOM_PARITY = True

static

Default setting (= True) for the control-parameter Chem.ControlParameter.CML_OUTPUT_ATOM_PARITY.

Since

1.2

CML_OUTPUT_SINGLE_BOND_STEREO

bool CDPL.Chem.ControlParameterDefault.CML_OUTPUT_SINGLE_BOND_STEREO = True

static

Default setting (= True) for the control-parameter Chem.ControlParameter.CML_OUTPUT_SINGLE_BOND_STEREO.

Since

1.2

CML_OUTPUT_DOUBLE_BOND_STEREO

bool CDPL.Chem.ControlParameterDefault.CML_OUTPUT_DOUBLE_BOND_STEREO = True

static

Default setting (= True) for the control-parameter Chem.ControlParameter.CML_OUTPUT_DOUBLE_BOND_STEREO.

Since

1.2

CML_ENABLE_AROMATIC_BOND_TYPES

bool CDPL.Chem.ControlParameterDefault.CML_ENABLE_AROMATIC_BOND_TYPES = False

static

Default setting (= False) for the control-parameter Chem.ControlParameter.CML_ENABLE_AROMATIC_BOND_TYPES.

Since

1.3

CML_OUTPUT_MOLECULE_NAME

bool CDPL.Chem.ControlParameterDefault.CML_OUTPUT_MOLECULE_NAME = True

static

Default setting (= True) for the control-parameter Chem.ControlParameter.CML_OUTPUT_MOLECULE_NAME.

Since

1.2

CML_OUTPUT_STRUCTURE_DATA

bool CDPL.Chem.ControlParameterDefault.CML_OUTPUT_STRUCTURE_DATA = True

static

Default setting (= True) for the control-parameter Chem.ControlParameter.CML_OUTPUT_STRUCTURE_DATA.

Since

1.2

CML_OUTPUT_ISOTOPE

bool CDPL.Chem.ControlParameterDefault.CML_OUTPUT_ISOTOPE = True

static

Default setting (= True) for the control-parameter Chem.ControlParameter.CML_OUTPUT_ISOTOPE.

Since

1.2

CML_OUTPUT_SPIN_MULTIPLICITY

bool CDPL.Chem.ControlParameterDefault.CML_OUTPUT_SPIN_MULTIPLICITY = True

static

Default setting (= True) for the control-parameter Chem.ControlParameter.CML_OUTPUT_SPIN_MULTIPLICITY.

Since

1.2

CML_OUTPUT_COMPACT_ATOM_DATA

bool CDPL.Chem.ControlParameterDefault.CML_OUTPUT_COMPACT_ATOM_DATA = False

static

Default setting (= False) for the control-parameter Chem.ControlParameter.CML_OUTPUT_COMPACT_ATOM_DATA.

Since

1.2

CML_OUTPUT_COMPACT_BOND_DATA

bool CDPL.Chem.ControlParameterDefault.CML_OUTPUT_COMPACT_BOND_DATA = False

static

Default setting (= False) for the control-parameter Chem.ControlParameter.CML_OUTPUT_COMPACT_BOND_DATA.

Since

1.2