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.
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_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 = ''
bool	CDF_OUTPUT_SINGLE_PRECISION_FLOATS = True
bool	MOL2_ENABLE_EXTENDED_ATOM_TYPES = False
bool	MOL2_ENABLE_AROMATIC_BOND_TYPES = False
bool	MOL2_CALC_FORMAL_CHARGES = True
int	MOL2_CHARGE_TYPE = 1
int	MOL2_MOLECULE_TYPE = 1
bool	MOL2_OUTPUT_SUBSTRUCTURES = True
bool	COMMENT_IS_NAME = True
bool	XYZ_PERCEIVE_CONNECTIVITY = True
bool	XYZ_PERCEIVE_BOND_ORDERS = True
bool	XYZ_CALC_FORMAL_CHARGES = True
bool	CML_OUTPUT_XML_DECLARATION = True
string	CML_OUTPUT_ELEMENT_NAMESPACE = ''
bool	CML_OUTPUT_ATOM_PARITY = True
bool	CML_OUTPUT_SINGLE_BOND_STEREO = True
bool	CML_OUTPUT_DOUBLE_BOND_STEREO = True
bool	CML_OUTPUT_KEKULE_FORM = True
bool	CML_OUTPUT_MOLECULE_NAME = True
bool	CML_OUTPUT_STRUCTURE_DATA = True
bool	CML_OUTPUT_ISOTOPE = True
bool	CML_OUTPUT_SPIN_MULTIPLICITY = True
bool	CML_OUTPUT_COMPACT_ATOM_DATA = False
bool	CML_OUTPUT_COMPACT_BOND_DATA = False

Detailed Description

Provides default values for built-in control-parameters.

Member Data Documentation

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_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