Chemical Data Processing Library C++ API - Version 1.1.1
Variables
CDPL::Chem::ControlParameterDefault Namespace Reference

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
 

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