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

Variables
CDPL_CHEM_API const bool	STRICT_ERROR_CHECKING
	Default setting (= `false`) for the control-parameter Chem::ControlParameter::STRICT_ERROR_CHECKING. More...

CDPL_CHEM_API const bool	ORDINARY_HYDROGEN_DEPLETE
	Default setting (= `true`) for the control-parameter Chem::ControlParameter::ORDINARY_HYDROGEN_DEPLETE. More...

CDPL_CHEM_API const bool	BOND_MEMBER_SWAP_STEREO_FIX
	Default setting (= `true`) for the control-parameter Chem::ControlParameter::BOND_MEMBER_SWAP_STEREO_FIX. More...

CDPL_CHEM_API const bool	CHECK_LINE_LENGTH
	Default setting (= `false`) for the control-parameter Chem::ControlParameter::CHECK_LINE_LENGTH. More...

CDPL_CHEM_API const bool	JME_SEPARATE_COMPONENTS
	Default setting (= `true`) for the control-parameter Chem::ControlParameter::JME_SEPARATE_COMPONENTS. More...

CDPL_CHEM_API const std::string	RECORD_SEPARATOR
	Default setting (= `"\n"`) for the control-parameter Chem::ControlParameter::RECORD_SEPARATOR. More...

CDPL_CHEM_API const std::string	INCHI_INPUT_OPTIONS
	Default setting (= `""`) for the control-parameter Chem::ControlParameter::INCHI_INPUT_OPTIONS. More...

CDPL_CHEM_API const std::string	INCHI_OUTPUT_OPTIONS
	Default setting (= `"/WarnOnEmptyStructure /AuxNone /NEWPSOFF"`) for the control-parameter Chem::ControlParameter::INCHI_OUTPUT_OPTIONS. More...

CDPL_CHEM_API const std::size_t	COORDINATES_DIMENSION
	Default setting (= `1`) for the control-parameter Chem::ControlParameter::COORDINATES_DIMENSION. More...

CDPL_CHEM_API const bool	MDL_IGNORE_PARITY
	Default setting (= `false`) for the control-parameter Chem::ControlParameter::MDL_IGNORE_PARITY. More...

CDPL_CHEM_API const bool	MDL_TRIM_STRINGS
	Default setting (= `true`) for the control-parameter Chem::ControlParameter::MDL_TRIM_STRINGS. More...

CDPL_CHEM_API const bool	MDL_TRIM_LINES
	Default setting (= `false`) for the control-parameter Chem::ControlParameter::MDL_TRIM_LINES. More...

CDPL_CHEM_API const bool	MDL_TRUNCATE_STRINGS
	Default setting (= `false`) for the control-parameter Chem::ControlParameter::MDL_TRUNCATE_STRINGS. More...

CDPL_CHEM_API const bool	MDL_TRUNCATE_LINES
	Default setting (= `false`) for the control-parameter Chem::ControlParameter::MDL_TRUNCATE_LINES. More...

CDPL_CHEM_API const bool	MDL_UPDATE_TIMESTAMP
	Default setting (= `false`) for the control-parameter Chem::ControlParameter::MDL_UPDATE_TIMESTAMP. More...

CDPL_CHEM_API const unsigned int	MDL_CTAB_VERSION
	Default setting (= `MDLDataFormatVersion::UNDEF`) for the control-parameter Chem::ControlParameter::MDL_CTAB_VERSION. More...

CDPL_CHEM_API const bool	MDL_OUTPUT_CONF_ENERGY_TO_ENERGY_FIELD
	Default setting (= `false`) for the control-parameter Chem::ControlParameter::MDL_OUTPUT_CONF_ENERGY_TO_ENERGY_FIELD. More...

CDPL_CHEM_API const bool	MDL_OUTPUT_CONF_ENERGY_AS_SD_ENTRY
	Default setting (= `false`) for the control-parameter Chem::ControlParameter::MDL_OUTPUT_CONF_ENERGY_AS_SD_ENTRY. More...

CDPL_CHEM_API const std::string	MDL_CONF_ENERGY_SD_TAG
	Default setting (= `"<Energy>"`) for the control-parameter Chem::ControlParameter::MDL_CONF_ENERGY_SD_TAG. More...

CDPL_CHEM_API const unsigned int	MDL_RXN_FILE_VERSION
	Default setting (= `MDLDataFormatVersion::UNDEF`) for the control-parameter Chem::ControlParameter::MDL_RXN_FILE_VERSION. More...

CDPL_CHEM_API const std::string	SMILES_RECORD_FORMAT
	Default setting (= `"S"`) for the control-parameter Chem::ControlParameter::SMILES_RECORD_FORMAT. More...

CDPL_CHEM_API const bool	SMILES_WRITE_CANONICAL_FORM
	Default setting (= `false`) for the control-parameter Chem::ControlParameter::SMILES_WRITE_CANONICAL_FORM. More...

CDPL_CHEM_API const bool	SMILES_WRITE_KEKULE_FORM
	Default setting (= `false`) for the control-parameter Chem::ControlParameter::SMILES_WRITE_KEKULE_FORM. More...

CDPL_CHEM_API const bool	SMILES_WRITE_ATOM_STEREO
	Default setting (= `true`) for the control-parameter Chem::ControlParameter::SMILES_WRITE_ATOM_STEREO. More...

CDPL_CHEM_API const bool	SMILES_WRITE_BOND_STEREO
	Default setting (= `true`) for the control-parameter Chem::ControlParameter::SMILES_WRITE_BOND_STEREO. More...

CDPL_CHEM_API const bool	SMILES_WRITE_RING_BOND_STEREO
	Default setting (= `true`) for the control-parameter Chem::ControlParameter::SMILES_WRITE_RING_BOND_STEREO. More...

CDPL_CHEM_API const std::size_t	SMILES_MIN_STEREO_BOND_RING_SIZE
	Default setting (= `8`) for the control-parameter Chem::ControlParameter::SMILES_MIN_STEREO_BOND_RING_SIZE. More...

CDPL_CHEM_API const bool	SMILES_WRITE_ISOTOPE
	Default setting (= `true`) for the control-parameter Chem::ControlParameter::SMILES_WRITE_ISOTOPE. More...

CDPL_CHEM_API const bool	SMILES_RXN_WRITE_ATOM_MAPPING_ID
	Default setting (= `true`) for the control-parameter Chem::ControlParameter::SMILES_WRITE_ATOM_MAPPING_ID on reaction SMILES output. More...

CDPL_CHEM_API const bool	SMILES_MOL_WRITE_ATOM_MAPPING_ID
	Default setting (= `false`) for the control-parameter Chem::ControlParameter::SMILES_WRITE_ATOM_MAPPING_ID on molecule SMILES output. More...

CDPL_CHEM_API const bool	SMILES_WRITE_SINGLE_BONDS
	Default setting (= `false`) for the control-parameter Chem::ControlParameter::SMILES_WRITE_SINGLE_BONDS. More...

CDPL_CHEM_API const bool	SMILES_WRITE_AROMATIC_BONDS
	Default setting (= `false`) for the control-parameter Chem::ControlParameter::SMILES_WRITE_AROMATIC_BONDS. More...

CDPL_CHEM_API const bool	SMILES_NO_ORGANIC_SUBSET
	Default setting (= `false`) for the control-parameter Chem::ControlParameter::SMILES_NO_ORGANIC_SUBSET. More...

CDPL_CHEM_API const bool	MULTI_CONF_IMPORT
	Default setting (= `true`) for the control-parameter Chem::ControlParameter::MULTI_CONF_IMPORT. More...

CDPL_CHEM_API const bool	MULTI_CONF_EXPORT
	Default setting (= `true`) for the control-parameter Chem::ControlParameter::MULTI_CONF_EXPORT. More...

CDPL_CHEM_API const MultiConfMoleculeInputProcessor::SharedPointer	MULTI_CONF_INPUT_PROCESSOR
	Default setting (= pointer to Chem::DefaultMultiConfMoleculeInputProcessor instance) for the control-parameter Chem::ControlParameter::MULTI_CONF_INPUT_PROCESSOR. More...

CDPL_CHEM_API const bool	OUTPUT_CONF_ENERGY_AS_COMMENT
	Default setting (= `false`) for the control-parameter Chem::ControlParameter::OUTPUT_CONF_ENERGY_AS_COMMENT. More...

CDPL_CHEM_API const std::string	CONF_INDEX_NAME_SUFFIX_PATTERN

CDPL_CHEM_API const bool	CDF_WRITE_SINGLE_PRECISION_FLOATS

CDPL_CHEM_API const bool	MOL2_ENABLE_EXTENDED_ATOM_TYPES

CDPL_CHEM_API const bool	MOL2_ENABLE_AROMATIC_BOND_TYPES

CDPL_CHEM_API const bool	MOL2_CALC_FORMAL_CHARGES

CDPL_CHEM_API const unsigned int	MOL2_CHARGE_TYPE

CDPL_CHEM_API const unsigned int	MOL2_MOLECULE_TYPE

CDPL_CHEM_API const bool	MOL2_OUTPUT_SUBSTRUCTURES

CDPL_CHEM_API const bool	XYZ_COMMENT_IS_NAME

CDPL_CHEM_API const bool	XYZ_PERCEIVE_CONNECTIVITY

CDPL_CHEM_API const bool	XYZ_PERCEIVE_BOND_ORDERS

CDPL_CHEM_API const bool	XYZ_CALC_FORMAL_CHARGES

CDPL_CHEM_API const bool	CML_OUTPUT_XML_DECLARATION

CDPL_CHEM_API const std::string	CML_OUTPUT_ELEMENT_NAMESPACE

CDPL_CHEM_API const bool	CML_OUTPUT_ATOM_PARITY

CDPL_CHEM_API const bool	CML_OUTPUT_SINGLE_BOND_STEREO

CDPL_CHEM_API const bool	CML_OUTPUT_DOUBLE_BOND_STEREO

CDPL_CHEM_API const bool	CML_OUTPUT_KEKULE_FORM

CDPL_CHEM_API const bool	CML_OUTPUT_MOLECULE_NAME

CDPL_CHEM_API const bool	CML_OUTPUT_STRUCTURE_DATA

CDPL_CHEM_API const bool	CML_OUTPUT_ISOTOPE

CDPL_CHEM_API const bool	CML_OUTPUT_SPIN_MULTIPLICITY

CDPL_CHEM_API const bool	CML_OUTPUT_COMPACT_ATOM_DATA

CDPL_CHEM_API const bool	CML_OUTPUT_COMPACT_BOND_DATA

Detailed Description

Provides default values for built-in control-parameters.

Variable Documentation

◆ STRICT_ERROR_CHECKING

CDPL_CHEM_API const bool CDPL::Chem::ControlParameterDefault::STRICT_ERROR_CHECKING

extern

Default setting (= false) for the control-parameter Chem::ControlParameter::STRICT_ERROR_CHECKING.

◆ ORDINARY_HYDROGEN_DEPLETE

CDPL_CHEM_API const bool CDPL::Chem::ControlParameterDefault::ORDINARY_HYDROGEN_DEPLETE

extern

Default setting (= true) for the control-parameter Chem::ControlParameter::ORDINARY_HYDROGEN_DEPLETE.

◆ BOND_MEMBER_SWAP_STEREO_FIX

CDPL_CHEM_API const bool CDPL::Chem::ControlParameterDefault::BOND_MEMBER_SWAP_STEREO_FIX

extern

Default setting (= true) for the control-parameter Chem::ControlParameter::BOND_MEMBER_SWAP_STEREO_FIX.

◆ CHECK_LINE_LENGTH

CDPL_CHEM_API const bool CDPL::Chem::ControlParameterDefault::CHECK_LINE_LENGTH

extern

Default setting (= false) for the control-parameter Chem::ControlParameter::CHECK_LINE_LENGTH.

◆ JME_SEPARATE_COMPONENTS

CDPL_CHEM_API const bool CDPL::Chem::ControlParameterDefault::JME_SEPARATE_COMPONENTS

extern

Default setting (= true) for the control-parameter Chem::ControlParameter::JME_SEPARATE_COMPONENTS.

◆ RECORD_SEPARATOR

CDPL_CHEM_API const std::string CDPL::Chem::ControlParameterDefault::RECORD_SEPARATOR

extern

Default setting (= "\n") for the control-parameter Chem::ControlParameter::RECORD_SEPARATOR.

◆ INCHI_INPUT_OPTIONS

CDPL_CHEM_API const std::string CDPL::Chem::ControlParameterDefault::INCHI_INPUT_OPTIONS

extern

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

◆ INCHI_OUTPUT_OPTIONS

CDPL_CHEM_API const std::string CDPL::Chem::ControlParameterDefault::INCHI_OUTPUT_OPTIONS

extern

Default setting (= "/WarnOnEmptyStructure /AuxNone /NEWPSOFF") for the control-parameter Chem::ControlParameter::INCHI_OUTPUT_OPTIONS.

◆ COORDINATES_DIMENSION

CDPL_CHEM_API const std::size_t CDPL::Chem::ControlParameterDefault::COORDINATES_DIMENSION

extern

Default setting (= 1) for the control-parameter Chem::ControlParameter::COORDINATES_DIMENSION.

◆ MDL_IGNORE_PARITY

CDPL_CHEM_API const bool CDPL::Chem::ControlParameterDefault::MDL_IGNORE_PARITY

extern

Default setting (= false) for the control-parameter Chem::ControlParameter::MDL_IGNORE_PARITY.

◆ MDL_TRIM_STRINGS

CDPL_CHEM_API const bool CDPL::Chem::ControlParameterDefault::MDL_TRIM_STRINGS

extern

Default setting (= true) for the control-parameter Chem::ControlParameter::MDL_TRIM_STRINGS.

◆ MDL_TRIM_LINES

CDPL_CHEM_API const bool CDPL::Chem::ControlParameterDefault::MDL_TRIM_LINES

extern

Default setting (= false) for the control-parameter Chem::ControlParameter::MDL_TRIM_LINES.

◆ MDL_TRUNCATE_STRINGS

CDPL_CHEM_API const bool CDPL::Chem::ControlParameterDefault::MDL_TRUNCATE_STRINGS

extern

Default setting (= false) for the control-parameter Chem::ControlParameter::MDL_TRUNCATE_STRINGS.

◆ MDL_TRUNCATE_LINES

CDPL_CHEM_API const bool CDPL::Chem::ControlParameterDefault::MDL_TRUNCATE_LINES

extern

Default setting (= false) for the control-parameter Chem::ControlParameter::MDL_TRUNCATE_LINES.

◆ MDL_UPDATE_TIMESTAMP

CDPL_CHEM_API const bool CDPL::Chem::ControlParameterDefault::MDL_UPDATE_TIMESTAMP

extern

Default setting (= false) for the control-parameter Chem::ControlParameter::MDL_UPDATE_TIMESTAMP.

◆ MDL_CTAB_VERSION

CDPL_CHEM_API const unsigned int CDPL::Chem::ControlParameterDefault::MDL_CTAB_VERSION

extern

Default setting (= MDLDataFormatVersion::UNDEF) for the control-parameter Chem::ControlParameter::MDL_CTAB_VERSION.

◆ MDL_OUTPUT_CONF_ENERGY_TO_ENERGY_FIELD

CDPL_CHEM_API const bool CDPL::Chem::ControlParameterDefault::MDL_OUTPUT_CONF_ENERGY_TO_ENERGY_FIELD

extern

Default setting (= false) for the control-parameter Chem::ControlParameter::MDL_OUTPUT_CONF_ENERGY_TO_ENERGY_FIELD.

◆ MDL_OUTPUT_CONF_ENERGY_AS_SD_ENTRY

CDPL_CHEM_API const bool CDPL::Chem::ControlParameterDefault::MDL_OUTPUT_CONF_ENERGY_AS_SD_ENTRY

extern

Default setting (= false) for the control-parameter Chem::ControlParameter::MDL_OUTPUT_CONF_ENERGY_AS_SD_ENTRY.

◆ MDL_CONF_ENERGY_SD_TAG

CDPL_CHEM_API const std::string CDPL::Chem::ControlParameterDefault::MDL_CONF_ENERGY_SD_TAG

extern

Default setting (= "<Energy>") for the control-parameter Chem::ControlParameter::MDL_CONF_ENERGY_SD_TAG.

◆ MDL_RXN_FILE_VERSION

CDPL_CHEM_API const unsigned int CDPL::Chem::ControlParameterDefault::MDL_RXN_FILE_VERSION

extern

Default setting (= MDLDataFormatVersion::UNDEF) for the control-parameter Chem::ControlParameter::MDL_RXN_FILE_VERSION.

◆ SMILES_RECORD_FORMAT

CDPL_CHEM_API const std::string CDPL::Chem::ControlParameterDefault::SMILES_RECORD_FORMAT

extern

Default setting (= "S") for the control-parameter Chem::ControlParameter::SMILES_RECORD_FORMAT.

◆ SMILES_WRITE_CANONICAL_FORM

CDPL_CHEM_API const bool CDPL::Chem::ControlParameterDefault::SMILES_WRITE_CANONICAL_FORM

extern

Default setting (= false) for the control-parameter Chem::ControlParameter::SMILES_WRITE_CANONICAL_FORM.

◆ SMILES_WRITE_KEKULE_FORM

CDPL_CHEM_API const bool CDPL::Chem::ControlParameterDefault::SMILES_WRITE_KEKULE_FORM

extern

Default setting (= false) for the control-parameter Chem::ControlParameter::SMILES_WRITE_KEKULE_FORM.

◆ SMILES_WRITE_ATOM_STEREO

CDPL_CHEM_API const bool CDPL::Chem::ControlParameterDefault::SMILES_WRITE_ATOM_STEREO

extern

Default setting (= true) for the control-parameter Chem::ControlParameter::SMILES_WRITE_ATOM_STEREO.

◆ SMILES_WRITE_BOND_STEREO

CDPL_CHEM_API const bool CDPL::Chem::ControlParameterDefault::SMILES_WRITE_BOND_STEREO

extern

Default setting (= true) for the control-parameter Chem::ControlParameter::SMILES_WRITE_BOND_STEREO.

◆ SMILES_WRITE_RING_BOND_STEREO

CDPL_CHEM_API const bool CDPL::Chem::ControlParameterDefault::SMILES_WRITE_RING_BOND_STEREO

extern

Default setting (= true) for the control-parameter Chem::ControlParameter::SMILES_WRITE_RING_BOND_STEREO.

◆ SMILES_MIN_STEREO_BOND_RING_SIZE

CDPL_CHEM_API const std::size_t CDPL::Chem::ControlParameterDefault::SMILES_MIN_STEREO_BOND_RING_SIZE

extern

Default setting (= 8) for the control-parameter Chem::ControlParameter::SMILES_MIN_STEREO_BOND_RING_SIZE.

◆ SMILES_WRITE_ISOTOPE

CDPL_CHEM_API const bool CDPL::Chem::ControlParameterDefault::SMILES_WRITE_ISOTOPE

extern

Default setting (= true) for the control-parameter Chem::ControlParameter::SMILES_WRITE_ISOTOPE.

◆ SMILES_RXN_WRITE_ATOM_MAPPING_ID

CDPL_CHEM_API const bool CDPL::Chem::ControlParameterDefault::SMILES_RXN_WRITE_ATOM_MAPPING_ID

extern

Default setting (= true) for the control-parameter Chem::ControlParameter::SMILES_WRITE_ATOM_MAPPING_ID on reaction SMILES output.

◆ SMILES_MOL_WRITE_ATOM_MAPPING_ID

CDPL_CHEM_API const bool CDPL::Chem::ControlParameterDefault::SMILES_MOL_WRITE_ATOM_MAPPING_ID

extern

Default setting (= false) for the control-parameter Chem::ControlParameter::SMILES_WRITE_ATOM_MAPPING_ID on molecule SMILES output.

◆ SMILES_WRITE_SINGLE_BONDS

CDPL_CHEM_API const bool CDPL::Chem::ControlParameterDefault::SMILES_WRITE_SINGLE_BONDS

extern

Default setting (= false) for the control-parameter Chem::ControlParameter::SMILES_WRITE_SINGLE_BONDS.

◆ SMILES_WRITE_AROMATIC_BONDS

CDPL_CHEM_API const bool CDPL::Chem::ControlParameterDefault::SMILES_WRITE_AROMATIC_BONDS

extern

Default setting (= false) for the control-parameter Chem::ControlParameter::SMILES_WRITE_AROMATIC_BONDS.

◆ SMILES_NO_ORGANIC_SUBSET

CDPL_CHEM_API const bool CDPL::Chem::ControlParameterDefault::SMILES_NO_ORGANIC_SUBSET

extern

Default setting (= false) for the control-parameter Chem::ControlParameter::SMILES_NO_ORGANIC_SUBSET.

◆ MULTI_CONF_IMPORT

CDPL_CHEM_API const bool CDPL::Chem::ControlParameterDefault::MULTI_CONF_IMPORT

extern

Default setting (= true) for the control-parameter Chem::ControlParameter::MULTI_CONF_IMPORT.

◆ MULTI_CONF_EXPORT

CDPL_CHEM_API const bool CDPL::Chem::ControlParameterDefault::MULTI_CONF_EXPORT

extern

Default setting (= true) for the control-parameter Chem::ControlParameter::MULTI_CONF_EXPORT.

◆ MULTI_CONF_INPUT_PROCESSOR

CDPL_CHEM_API const MultiConfMoleculeInputProcessor::SharedPointer CDPL::Chem::ControlParameterDefault::MULTI_CONF_INPUT_PROCESSOR

extern

Default setting (= pointer to Chem::DefaultMultiConfMoleculeInputProcessor instance) for the control-parameter Chem::ControlParameter::MULTI_CONF_INPUT_PROCESSOR.

◆ OUTPUT_CONF_ENERGY_AS_COMMENT

CDPL_CHEM_API const bool CDPL::Chem::ControlParameterDefault::OUTPUT_CONF_ENERGY_AS_COMMENT

extern

Default setting (= false) for the control-parameter Chem::ControlParameter::OUTPUT_CONF_ENERGY_AS_COMMENT.

◆ CONF_INDEX_NAME_SUFFIX_PATTERN

CDPL_CHEM_API const std::string CDPL::Chem::ControlParameterDefault::CONF_INDEX_NAME_SUFFIX_PATTERN

extern

◆ CDF_WRITE_SINGLE_PRECISION_FLOATS

CDPL_CHEM_API const bool CDPL::Chem::ControlParameterDefault::CDF_WRITE_SINGLE_PRECISION_FLOATS

extern

◆ MOL2_ENABLE_EXTENDED_ATOM_TYPES

CDPL_CHEM_API const bool CDPL::Chem::ControlParameterDefault::MOL2_ENABLE_EXTENDED_ATOM_TYPES

extern

◆ MOL2_ENABLE_AROMATIC_BOND_TYPES

CDPL_CHEM_API const bool CDPL::Chem::ControlParameterDefault::MOL2_ENABLE_AROMATIC_BOND_TYPES

extern

◆ MOL2_CALC_FORMAL_CHARGES

CDPL_CHEM_API const bool CDPL::Chem::ControlParameterDefault::MOL2_CALC_FORMAL_CHARGES

extern

◆ MOL2_CHARGE_TYPE

CDPL_CHEM_API const unsigned int CDPL::Chem::ControlParameterDefault::MOL2_CHARGE_TYPE

extern

◆ MOL2_MOLECULE_TYPE

CDPL_CHEM_API const unsigned int CDPL::Chem::ControlParameterDefault::MOL2_MOLECULE_TYPE

extern

◆ MOL2_OUTPUT_SUBSTRUCTURES

CDPL_CHEM_API const bool CDPL::Chem::ControlParameterDefault::MOL2_OUTPUT_SUBSTRUCTURES

extern

◆ XYZ_COMMENT_IS_NAME

CDPL_CHEM_API const bool CDPL::Chem::ControlParameterDefault::XYZ_COMMENT_IS_NAME

extern

◆ XYZ_PERCEIVE_CONNECTIVITY

CDPL_CHEM_API const bool CDPL::Chem::ControlParameterDefault::XYZ_PERCEIVE_CONNECTIVITY

extern

◆ XYZ_PERCEIVE_BOND_ORDERS

CDPL_CHEM_API const bool CDPL::Chem::ControlParameterDefault::XYZ_PERCEIVE_BOND_ORDERS

extern

◆ XYZ_CALC_FORMAL_CHARGES

CDPL_CHEM_API const bool CDPL::Chem::ControlParameterDefault::XYZ_CALC_FORMAL_CHARGES

extern

◆ CML_OUTPUT_XML_DECLARATION

CDPL_CHEM_API const bool CDPL::Chem::ControlParameterDefault::CML_OUTPUT_XML_DECLARATION

extern

Since: 1.2

◆ CML_OUTPUT_ELEMENT_NAMESPACE

CDPL_CHEM_API const std::string CDPL::Chem::ControlParameterDefault::CML_OUTPUT_ELEMENT_NAMESPACE

extern

Since: 1.2

◆ CML_OUTPUT_ATOM_PARITY

CDPL_CHEM_API const bool CDPL::Chem::ControlParameterDefault::CML_OUTPUT_ATOM_PARITY

extern

Since: 1.2

◆ CML_OUTPUT_SINGLE_BOND_STEREO

CDPL_CHEM_API const bool CDPL::Chem::ControlParameterDefault::CML_OUTPUT_SINGLE_BOND_STEREO

extern

Since: 1.2

◆ CML_OUTPUT_DOUBLE_BOND_STEREO

CDPL_CHEM_API const bool CDPL::Chem::ControlParameterDefault::CML_OUTPUT_DOUBLE_BOND_STEREO

extern

Since: 1.2

◆ CML_OUTPUT_KEKULE_FORM

CDPL_CHEM_API const bool CDPL::Chem::ControlParameterDefault::CML_OUTPUT_KEKULE_FORM

extern

Since: 1.2

◆ CML_OUTPUT_MOLECULE_NAME

CDPL_CHEM_API const bool CDPL::Chem::ControlParameterDefault::CML_OUTPUT_MOLECULE_NAME

extern

Since: 1.2

◆ CML_OUTPUT_STRUCTURE_DATA

CDPL_CHEM_API const bool CDPL::Chem::ControlParameterDefault::CML_OUTPUT_STRUCTURE_DATA

extern

Since: 1.2

◆ CML_OUTPUT_ISOTOPE

CDPL_CHEM_API const bool CDPL::Chem::ControlParameterDefault::CML_OUTPUT_ISOTOPE

extern

Since: 1.2

◆ CML_OUTPUT_SPIN_MULTIPLICITY

CDPL_CHEM_API const bool CDPL::Chem::ControlParameterDefault::CML_OUTPUT_SPIN_MULTIPLICITY

extern

Since: 1.2

◆ CML_OUTPUT_COMPACT_ATOM_DATA

CDPL_CHEM_API const bool CDPL::Chem::ControlParameterDefault::CML_OUTPUT_COMPACT_ATOM_DATA

extern

Since: 1.2

◆ CML_OUTPUT_COMPACT_BOND_DATA

CDPL_CHEM_API const bool CDPL::Chem::ControlParameterDefault::CML_OUTPUT_COMPACT_BOND_DATA

extern

Since: 1.2

Variables

Detailed Description

Variable Documentation

◆ STRICT_ERROR_CHECKING

◆ ORDINARY_HYDROGEN_DEPLETE

◆ BOND_MEMBER_SWAP_STEREO_FIX

◆ CHECK_LINE_LENGTH

◆ JME_SEPARATE_COMPONENTS

◆ RECORD_SEPARATOR

◆ INCHI_INPUT_OPTIONS

◆ INCHI_OUTPUT_OPTIONS

◆ COORDINATES_DIMENSION

◆ MDL_IGNORE_PARITY

◆ MDL_TRIM_STRINGS

◆ MDL_TRIM_LINES

◆ MDL_TRUNCATE_STRINGS

◆ MDL_TRUNCATE_LINES

◆ MDL_UPDATE_TIMESTAMP

◆ MDL_CTAB_VERSION

◆ MDL_OUTPUT_CONF_ENERGY_TO_ENERGY_FIELD

◆ MDL_OUTPUT_CONF_ENERGY_AS_SD_ENTRY

◆ MDL_CONF_ENERGY_SD_TAG

◆ MDL_RXN_FILE_VERSION

◆ SMILES_RECORD_FORMAT

◆ SMILES_WRITE_CANONICAL_FORM

◆ SMILES_WRITE_KEKULE_FORM

◆ SMILES_WRITE_ATOM_STEREO

◆ SMILES_WRITE_BOND_STEREO

◆ SMILES_WRITE_RING_BOND_STEREO

◆ SMILES_MIN_STEREO_BOND_RING_SIZE

◆ SMILES_WRITE_ISOTOPE

◆ SMILES_RXN_WRITE_ATOM_MAPPING_ID

◆ SMILES_MOL_WRITE_ATOM_MAPPING_ID

◆ SMILES_WRITE_SINGLE_BONDS

◆ SMILES_WRITE_AROMATIC_BONDS

◆ SMILES_NO_ORGANIC_SUBSET

◆ MULTI_CONF_IMPORT

◆ MULTI_CONF_EXPORT

◆ MULTI_CONF_INPUT_PROCESSOR

◆ OUTPUT_CONF_ENERGY_AS_COMMENT

◆ CONF_INDEX_NAME_SUFFIX_PATTERN

◆ CDF_WRITE_SINGLE_PRECISION_FLOATS

◆ MOL2_ENABLE_EXTENDED_ATOM_TYPES

◆ MOL2_ENABLE_AROMATIC_BOND_TYPES

◆ MOL2_CALC_FORMAL_CHARGES

◆ MOL2_CHARGE_TYPE

◆ MOL2_MOLECULE_TYPE

◆ MOL2_OUTPUT_SUBSTRUCTURES

◆ XYZ_COMMENT_IS_NAME

◆ XYZ_PERCEIVE_CONNECTIVITY

◆ XYZ_PERCEIVE_BOND_ORDERS

◆ XYZ_CALC_FORMAL_CHARGES

◆ CML_OUTPUT_XML_DECLARATION

◆ CML_OUTPUT_ELEMENT_NAMESPACE

◆ CML_OUTPUT_ATOM_PARITY

◆ CML_OUTPUT_SINGLE_BOND_STEREO

◆ CML_OUTPUT_DOUBLE_BOND_STEREO

◆ CML_OUTPUT_KEKULE_FORM

◆ CML_OUTPUT_MOLECULE_NAME

◆ CML_OUTPUT_STRUCTURE_DATA

◆ CML_OUTPUT_ISOTOPE

◆ CML_OUTPUT_SPIN_MULTIPLICITY

◆ CML_OUTPUT_COMPACT_ATOM_DATA

◆ CML_OUTPUT_COMPACT_BOND_DATA