Chem/ControlParameterDefault.hpp File Reference

Definition of constants in namespace CDPL::Chem::ControlParameterDefault. More...

#include <string>
#include <cstddef>
#include "CDPL/Chem/APIPrefix.hpp"
#include "CDPL/Chem/MultiConfMoleculeInputProcessor.hpp"

Go to the source code of this file.

Namespaces
	CDPL
	The namespace of the Chemical Data Processing Library.
	CDPL::Chem
	Contains classes and functions related to chemistry.
	CDPL::Chem::ControlParameterDefault
	Provides default values for built-in control-parameters.

Variables
CDPL_CHEM_API const bool	CDPL::Chem::ControlParameterDefault::STRICT_ERROR_CHECKING
	Default setting (= false) for the control-parameter Chem::ControlParameter::STRICT_ERROR_CHECKING. More...
CDPL_CHEM_API const bool	CDPL::Chem::ControlParameterDefault::ORDINARY_HYDROGEN_DEPLETE
	Default setting (= true) for the control-parameter Chem::ControlParameter::ORDINARY_HYDROGEN_DEPLETE. More...
CDPL_CHEM_API const bool	CDPL::Chem::ControlParameterDefault::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	CDPL::Chem::ControlParameterDefault::CHECK_LINE_LENGTH
	Default setting (= false) for the control-parameter Chem::ControlParameter::CHECK_LINE_LENGTH. More...
CDPL_CHEM_API const bool	CDPL::Chem::ControlParameterDefault::JME_SEPARATE_COMPONENTS
	Default setting (= true) for the control-parameter Chem::ControlParameter::JME_SEPARATE_COMPONENTS. More...
CDPL_CHEM_API const std::string	CDPL::Chem::ControlParameterDefault::RECORD_SEPARATOR
	Default setting (= "\n") for the control-parameter Chem::ControlParameter::RECORD_SEPARATOR. More...
CDPL_CHEM_API const std::string	CDPL::Chem::ControlParameterDefault::INCHI_INPUT_OPTIONS
	Default setting (= "") for the control-parameter Chem::ControlParameter::INCHI_INPUT_OPTIONS. More...
CDPL_CHEM_API const std::string	CDPL::Chem::ControlParameterDefault::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	CDPL::Chem::ControlParameterDefault::COORDINATES_DIMENSION
	Default setting (= 1) for the control-parameter Chem::ControlParameter::COORDINATES_DIMENSION. More...
CDPL_CHEM_API const bool	CDPL::Chem::ControlParameterDefault::MDL_IGNORE_PARITY
	Default setting (= false) for the control-parameter Chem::ControlParameter::MDL_IGNORE_PARITY. More...
CDPL_CHEM_API const bool	CDPL::Chem::ControlParameterDefault::MDL_TRIM_STRINGS
	Default setting (= true) for the control-parameter Chem::ControlParameter::MDL_TRIM_STRINGS. More...
CDPL_CHEM_API const bool	CDPL::Chem::ControlParameterDefault::MDL_TRIM_LINES
	Default setting (= false) for the control-parameter Chem::ControlParameter::MDL_TRIM_LINES. More...
CDPL_CHEM_API const bool	CDPL::Chem::ControlParameterDefault::MDL_TRUNCATE_STRINGS
	Default setting (= false) for the control-parameter Chem::ControlParameter::MDL_TRUNCATE_STRINGS. More...
CDPL_CHEM_API const bool	CDPL::Chem::ControlParameterDefault::MDL_TRUNCATE_LINES
	Default setting (= false) for the control-parameter Chem::ControlParameter::MDL_TRUNCATE_LINES. More...
CDPL_CHEM_API const bool	CDPL::Chem::ControlParameterDefault::MDL_UPDATE_TIMESTAMP
	Default setting (= false) for the control-parameter Chem::ControlParameter::MDL_UPDATE_TIMESTAMP. More...
CDPL_CHEM_API const unsigned int	CDPL::Chem::ControlParameterDefault::MDL_CTAB_VERSION
	Default setting (= MDLDataFormatVersion::UNDEF) for the control-parameter Chem::ControlParameter::MDL_CTAB_VERSION. More...
CDPL_CHEM_API const bool	CDPL::Chem::ControlParameterDefault::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	CDPL::Chem::ControlParameterDefault::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	CDPL::Chem::ControlParameterDefault::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	CDPL::Chem::ControlParameterDefault::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	CDPL::Chem::ControlParameterDefault::SMILES_RECORD_FORMAT
	Default setting (= "S") for the control-parameter Chem::ControlParameter::SMILES_RECORD_FORMAT. More...
CDPL_CHEM_API const bool	CDPL::Chem::ControlParameterDefault::SMILES_OUTPUT_CANONICAL_FORM
	Default setting (= false) for the control-parameter Chem::ControlParameter::SMILES_OUTPUT_CANONICAL_FORM. More...
CDPL_CHEM_API const bool	CDPL::Chem::ControlParameterDefault::SMILES_OUTPUT_KEKULE_FORM
	Default setting (= false) for the control-parameter Chem::ControlParameter::SMILES_OUTPUT_KEKULE_FORM. More...
CDPL_CHEM_API const bool	CDPL::Chem::ControlParameterDefault::SMILES_OUTPUT_ATOM_STEREO
	Default setting (= true) for the control-parameter Chem::ControlParameter::SMILES_OUTPUT_ATOM_STEREO. More...
CDPL_CHEM_API const bool	CDPL::Chem::ControlParameterDefault::SMILES_OUTPUT_BOND_STEREO
	Default setting (= true) for the control-parameter Chem::ControlParameter::SMILES_OUTPUT_BOND_STEREO. More...
CDPL_CHEM_API const bool	CDPL::Chem::ControlParameterDefault::SMILES_OUTPUT_RING_BOND_STEREO
	Default setting (= true) for the control-parameter Chem::ControlParameter::SMILES_OUTPUT_RING_BOND_STEREO. More...
CDPL_CHEM_API const std::size_t	CDPL::Chem::ControlParameterDefault::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	CDPL::Chem::ControlParameterDefault::SMILES_OUTPUT_ISOTOPE
	Default setting (= true) for the control-parameter Chem::ControlParameter::SMILES_OUTPUT_ISOTOPE. More...
CDPL_CHEM_API const bool	CDPL::Chem::ControlParameterDefault::SMILES_RXN_OUTPUT_ATOM_MAPPING_ID
	Default setting (= true) for the control-parameter Chem::ControlParameter::SMILES_OUTPUT_ATOM_MAPPING_ID on reaction SMILES output. More...
CDPL_CHEM_API const bool	CDPL::Chem::ControlParameterDefault::SMILES_MOL_OUTPUT_ATOM_MAPPING_ID
	Default setting (= false) for the control-parameter Chem::ControlParameter::SMILES_OUTPUT_ATOM_MAPPING_ID on molecule SMILES output. More...
CDPL_CHEM_API const bool	CDPL::Chem::ControlParameterDefault::SMILES_OUTPUT_SINGLE_BONDS
	Default setting (= false) for the control-parameter Chem::ControlParameter::SMILES_OUTPUT_SINGLE_BONDS. More...
CDPL_CHEM_API const bool	CDPL::Chem::ControlParameterDefault::SMILES_OUTPUT_AROMATIC_BONDS
	Default setting (= false) for the control-parameter Chem::ControlParameter::SMILES_OUTPUT_AROMATIC_BONDS. More...
CDPL_CHEM_API const bool	CDPL::Chem::ControlParameterDefault::SMILES_NO_ORGANIC_SUBSET
	Default setting (= false) for the control-parameter Chem::ControlParameter::SMILES_NO_ORGANIC_SUBSET. More...
CDPL_CHEM_API const bool	CDPL::Chem::ControlParameterDefault::MULTI_CONF_IMPORT
	Default setting (= true) for the control-parameter Chem::ControlParameter::MULTI_CONF_IMPORT. More...
CDPL_CHEM_API const bool	CDPL::Chem::ControlParameterDefault::MULTI_CONF_EXPORT
	Default setting (= true) for the control-parameter Chem::ControlParameter::MULTI_CONF_EXPORT. More...
CDPL_CHEM_API const MultiConfMoleculeInputProcessor::SharedPointer	CDPL::Chem::ControlParameterDefault::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	CDPL::Chem::ControlParameterDefault::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	CDPL::Chem::ControlParameterDefault::CONF_INDEX_NAME_SUFFIX_PATTERN
CDPL_CHEM_API const bool	CDPL::Chem::ControlParameterDefault::CDF_OUTPUT_SINGLE_PRECISION_FLOATS
CDPL_CHEM_API const bool	CDPL::Chem::ControlParameterDefault::MOL2_ENABLE_EXTENDED_ATOM_TYPES
CDPL_CHEM_API const bool	CDPL::Chem::ControlParameterDefault::MOL2_ENABLE_AROMATIC_BOND_TYPES
CDPL_CHEM_API const bool	CDPL::Chem::ControlParameterDefault::MOL2_READ_PARTIAL_AS_FORMAL_CHARGES
CDPL_CHEM_API const bool	CDPL::Chem::ControlParameterDefault::MOL2_CALC_FORMAL_CHARGES
CDPL_CHEM_API const unsigned int	CDPL::Chem::ControlParameterDefault::MOL2_CHARGE_TYPE
CDPL_CHEM_API const unsigned int	CDPL::Chem::ControlParameterDefault::MOL2_MOLECULE_TYPE
CDPL_CHEM_API const bool	CDPL::Chem::ControlParameterDefault::MOL2_OUTPUT_SUBSTRUCTURES
CDPL_CHEM_API const bool	CDPL::Chem::ControlParameterDefault::MOL2_OUTPUT_FORMAL_CHARGES
CDPL_CHEM_API const bool	CDPL::Chem::ControlParameterDefault::XYZ_COMMENT_IS_NAME
CDPL_CHEM_API const bool	CDPL::Chem::ControlParameterDefault::XYZ_PERCEIVE_CONNECTIVITY
CDPL_CHEM_API const bool	CDPL::Chem::ControlParameterDefault::XYZ_PERCEIVE_BOND_ORDERS
CDPL_CHEM_API const bool	CDPL::Chem::ControlParameterDefault::XYZ_CALC_FORMAL_CHARGES
CDPL_CHEM_API const bool	CDPL::Chem::ControlParameterDefault::CML_OUTPUT_XML_DECLARATION
CDPL_CHEM_API const std::string	CDPL::Chem::ControlParameterDefault::CML_OUTPUT_ELEMENT_NAMESPACE
CDPL_CHEM_API const bool	CDPL::Chem::ControlParameterDefault::CML_OUTPUT_ATOM_PARITY
CDPL_CHEM_API const bool	CDPL::Chem::ControlParameterDefault::CML_OUTPUT_SINGLE_BOND_STEREO
CDPL_CHEM_API const bool	CDPL::Chem::ControlParameterDefault::CML_OUTPUT_DOUBLE_BOND_STEREO
CDPL_CHEM_API const bool	CDPL::Chem::ControlParameterDefault::CML_OUTPUT_KEKULE_FORM
CDPL_CHEM_API const bool	CDPL::Chem::ControlParameterDefault::CML_OUTPUT_MOLECULE_NAME
CDPL_CHEM_API const bool	CDPL::Chem::ControlParameterDefault::CML_OUTPUT_STRUCTURE_DATA
CDPL_CHEM_API const bool	CDPL::Chem::ControlParameterDefault::CML_OUTPUT_ISOTOPE
CDPL_CHEM_API const bool	CDPL::Chem::ControlParameterDefault::CML_OUTPUT_SPIN_MULTIPLICITY
CDPL_CHEM_API const bool	CDPL::Chem::ControlParameterDefault::CML_OUTPUT_COMPACT_ATOM_DATA
CDPL_CHEM_API const bool	CDPL::Chem::ControlParameterDefault::CML_OUTPUT_COMPACT_BOND_DATA

Detailed Description

Definition of constants in namespace CDPL::Chem::ControlParameterDefault.