Chemical Data Processing Library C++ API - Version 1.1.1
Namespaces | Variables
Chem/ControlParameter.hpp File Reference

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

#include "CDPL/Chem/APIPrefix.hpp"

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Namespaces

 CDPL
 The namespace of the Chemical Data Processing Library.
 
 CDPL::Base
 Contains core framework classes and functions.
 
 CDPL::Chem
 Contains classes and functions related to chemistry.
 
 CDPL::Chem::ControlParameter
 Provides keys for built-in control-parameters.
 

Variables

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::ControlParameter::ORDINARY_HYDROGEN_DEPLETE
 Specifies whether the calculation of a molecular property has to be performed for the ordinary hydrogen deplete input structure. More...
 
CDPL_CHEM_API const Base::LookupKey CDPL::Chem::ControlParameter::COORDINATES_DIMENSION
 Specifies the dimension of atom coordinates. More...
 
CDPL_CHEM_API const Base::LookupKey CDPL::Chem::ControlParameter::STRICT_ERROR_CHECKING
 Specifies whether non-fatal recoverable I/O errors should be ignored or cause an I/O operation to fail. More...
 
CDPL_CHEM_API const Base::LookupKey CDPL::Chem::ControlParameter::RECORD_SEPARATOR
 Specifies the separator for SMILES, SMARTS, JME and InChI output data records [SMILES, SMARTS, JME, INCHI]. More...
 
CDPL_CHEM_API const Base::LookupKey CDPL::Chem::ControlParameter::BOND_MEMBER_SWAP_STEREO_FIX
 Specifies whether unsupported reverse stereo bonds shall be converted to regular stereo bonds by swapping bond start and end atoms. More...
 
CDPL_CHEM_API const Base::LookupKey CDPL::Chem::ControlParameter::MDL_CTAB_VERSION
 Specifies the desired version of the connection table data format for the output of molecular graphs in MDL SD- or Mol-File format [CTFILE]. More...
 
CDPL_CHEM_API const Base::LookupKey CDPL::Chem::ControlParameter::MDL_IGNORE_PARITY
 Specifies whether the stereo parity of atoms shall be ignored when reading or writing data in a MDL CTFile based format [CTFILE]. More...
 
CDPL_CHEM_API const Base::LookupKey CDPL::Chem::ControlParameter::MDL_UPDATE_TIMESTAMP
 Specifies whether to update the timestamp of Mol- and Rxn-File header blocks when writing data in a MDL CTFile based format [CTFILE]. More...
 
CDPL_CHEM_API const Base::LookupKey CDPL::Chem::ControlParameter::MDL_TRIM_STRINGS
 Specifies whether to remove leading and trailing whitespace from string values when reading or writing data in a MDL CTFile based format [CTFILE]. More...
 
CDPL_CHEM_API const Base::LookupKey CDPL::Chem::ControlParameter::MDL_TRIM_LINES
 Specifies whether to remove leading and trailing whitespace from data lines when reading or writing data in a MDL CTFile based format [CTFILE]. More...
 
CDPL_CHEM_API const Base::LookupKey CDPL::Chem::ControlParameter::MDL_TRUNCATE_STRINGS
 Specifies whether string values that exceed the size of an output data field may be truncated when writing data in a MDL CTFile based format [CTFILE]. More...
 
CDPL_CHEM_API const Base::LookupKey CDPL::Chem::ControlParameter::MDL_TRUNCATE_LINES
 Specifies whether data lines that exceed the maximum allowed line length may be truncated when writing data in a MDL CTFile based format [CTFILE]. More...
 
CDPL_CHEM_API const Base::LookupKey CDPL::Chem::ControlParameter::MDL_OUTPUT_CONF_ENERGY_TO_ENERGY_FIELD
 
CDPL_CHEM_API const Base::LookupKey CDPL::Chem::ControlParameter::MDL_OUTPUT_CONF_ENERGY_AS_SD_ENTRY
 
CDPL_CHEM_API const Base::LookupKey CDPL::Chem::ControlParameter::MDL_CONF_ENERGY_SD_TAG
 
CDPL_CHEM_API const Base::LookupKey CDPL::Chem::ControlParameter::CHECK_LINE_LENGTH
 Specifies whether to check if data lines exceed the maximum allowed line length when reading or writing data in a MDL [CTFILE] format. More...
 
CDPL_CHEM_API const Base::LookupKey CDPL::Chem::ControlParameter::MDL_RXN_FILE_VERSION
 Specifies the desired data format version for the output of reactions in MDL Rxn- or RD-File format [CTFILE]. More...
 
CDPL_CHEM_API const Base::LookupKey CDPL::Chem::ControlParameter::JME_SEPARATE_COMPONENTS
 Specifies for the output of data in JME format [JME] whether the components of a molecular graph shall be written separately or all together as a single JME component. More...
 
CDPL_CHEM_API const Base::LookupKey CDPL::Chem::ControlParameter::SMILES_RECORD_FORMAT
 Specifies the format of SMILES molecular graph or reaction data records [SMILES]. More...
 
CDPL_CHEM_API const Base::LookupKey CDPL::Chem::ControlParameter::SMILES_WRITE_CANONICAL_FORM
 Specifies whether to generate canonical SMILES strings [SMILES]. More...
 
CDPL_CHEM_API const Base::LookupKey CDPL::Chem::ControlParameter::SMILES_WRITE_KEKULE_FORM
 Specifies whether to generate SMILES strings [SMILES] with kekulized aromatic rings. More...
 
CDPL_CHEM_API const Base::LookupKey CDPL::Chem::ControlParameter::SMILES_WRITE_ATOM_STEREO
 Specifies whether to generate SMILES strings [SMILES] with atom parity specifications. More...
 
CDPL_CHEM_API const Base::LookupKey CDPL::Chem::ControlParameter::SMILES_WRITE_BOND_STEREO
 Specifies whether to generate SMILES strings [SMILES] that include directional bonds for the definition of double bond geometries. More...
 
CDPL_CHEM_API const Base::LookupKey CDPL::Chem::ControlParameter::SMILES_WRITE_RING_BOND_STEREO
 Specifies whether to generate SMILES strings [SMILES] that also include directional bonds for the definition of ring double bond geometries. More...
 
CDPL_CHEM_API const Base::LookupKey CDPL::Chem::ControlParameter::SMILES_MIN_STEREO_BOND_RING_SIZE
 Specifies the minimum ring size that is required for the specification of ring double bond geometries in generated SMILES strings [SMILES]. More...
 
CDPL_CHEM_API const Base::LookupKey CDPL::Chem::ControlParameter::SMILES_WRITE_ISOTOPE
 Specifies whether to generate SMILES strings [SMILES] with isotopic mass specifications. More...
 
CDPL_CHEM_API const Base::LookupKey CDPL::Chem::ControlParameter::SMILES_MOL_WRITE_ATOM_MAPPING_ID
 Specifies whether to generate molecule SMILES strings [SMILES] that contain reaction atom-atom mapping numbers. More...
 
CDPL_CHEM_API const Base::LookupKey CDPL::Chem::ControlParameter::SMILES_RXN_WRITE_ATOM_MAPPING_ID
 Specifies whether to generate reaction SMILES strings [SMILES] that contain reaction atom-atom mapping numbers. More...
 
CDPL_CHEM_API const Base::LookupKey CDPL::Chem::ControlParameter::SMILES_WRITE_SINGLE_BONDS
 Specifies whether to generate SMILES strings [SMILES] with explicit single bond specifications. More...
 
CDPL_CHEM_API const Base::LookupKey CDPL::Chem::ControlParameter::SMILES_WRITE_AROMATIC_BONDS
 Specifies whether to generate SMILES strings [SMILES] with explicit aromatic bond specifications. More...
 
CDPL_CHEM_API const Base::LookupKey CDPL::Chem::ControlParameter::SMILES_NO_ORGANIC_SUBSET
 Specifies whether to generate SMILES strings [SMILES] where all atom symbols are enclosed in brackets. More...
 
CDPL_CHEM_API const Base::LookupKey CDPL::Chem::ControlParameter::INCHI_INPUT_OPTIONS
 Specifies options for the input of InChI strings [INCHI]. More...
 
CDPL_CHEM_API const Base::LookupKey CDPL::Chem::ControlParameter::INCHI_OUTPUT_OPTIONS
 Specifies options for the output of InChI strings [INCHI]. More...
 
CDPL_CHEM_API const Base::LookupKey CDPL::Chem::ControlParameter::MULTI_CONF_IMPORT
 Specifies whether to check for and import multi-conformer molecules. Value Type: bool. More...
 
CDPL_CHEM_API const Base::LookupKey CDPL::Chem::ControlParameter::MULTI_CONF_EXPORT
 Specifies whether to write all molecule conformations on output. Value Type: bool. More...
 
CDPL_CHEM_API const Base::LookupKey CDPL::Chem::ControlParameter::OUTPUT_CONF_ENERGY_AS_COMMENT
 
CDPL_CHEM_API const Base::LookupKey CDPL::Chem::ControlParameter::CONF_INDEX_NAME_SUFFIX_PATTERN
 
CDPL_CHEM_API const Base::LookupKey CDPL::Chem::ControlParameter::MULTI_CONF_INPUT_PROCESSOR
 Specifies an instance of Chem::MultiConfMoleculeInputProcessor that implements the logic of multi-conformer molecule detection and conformational data processing. Value Type: Chem::MultiConfMoleculeInputProcessor::SharedPointer. More...
 
CDPL_CHEM_API const Base::LookupKey CDPL::Chem::ControlParameter::CDF_WRITE_SINGLE_PRECISION_FLOATS
 
CDPL_CHEM_API const Base::LookupKey CDPL::Chem::ControlParameter::MOL2_ENABLE_EXTENDED_ATOM_TYPES
 
CDPL_CHEM_API const Base::LookupKey CDPL::Chem::ControlParameter::MOL2_ENABLE_AROMATIC_BOND_TYPES
 
CDPL_CHEM_API const Base::LookupKey CDPL::Chem::ControlParameter::MOL2_CALC_FORMAL_CHARGES
 
CDPL_CHEM_API const Base::LookupKey CDPL::Chem::ControlParameter::MOL2_CHARGE_TYPE
 
CDPL_CHEM_API const Base::LookupKey CDPL::Chem::ControlParameter::MOL2_MOLECULE_TYPE
 
CDPL_CHEM_API const Base::LookupKey CDPL::Chem::ControlParameter::MOL2_OUTPUT_SUBSTRUCTURES
 
CDPL_CHEM_API const Base::LookupKey CDPL::Chem::ControlParameter::XYZ_COMMENT_IS_NAME
 
CDPL_CHEM_API const Base::LookupKey CDPL::Chem::ControlParameter::XYZ_PERCEIVE_CONNECTIVITY
 
CDPL_CHEM_API const Base::LookupKey CDPL::Chem::ControlParameter::XYZ_PERCEIVE_BOND_ORDERS
 
CDPL_CHEM_API const Base::LookupKey CDPL::Chem::ControlParameter::XYZ_CALC_FORMAL_CHARGES
 

Detailed Description

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