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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_CHEM_CONTROLPARAMETER_HPP
30 #define CDPL_CHEM_CONTROLPARAMETER_HPP
50 namespace ControlParameter
491 #endif // CDPL_CHEM_CONTROLPARAMETER_HPP
CDPL_CHEM_API const Base::LookupKey XYZ_CALC_FORMAL_CHARGES
CDPL_CHEM_API const Base::LookupKey INCHI_OUTPUT_OPTIONS
Specifies options for the output of InChI strings [INCHI].
CDPL_CHEM_API const Base::LookupKey XYZ_PERCEIVE_CONNECTIVITY
CDPL_CHEM_API const Base::LookupKey XYZ_PERCEIVE_BOND_ORDERS
Definition of the preprocessor macro CDPL_CHEM_API.
CDPL_CHEM_API const Base::LookupKey MDL_OUTPUT_CONF_ENERGY_TO_ENERGY_FIELD
CDPL_CHEM_API const Base::LookupKey SMILES_WRITE_KEKULE_FORM
Specifies whether to generate SMILES strings [SMILES] with kekulized aromatic rings.
CDPL_CHEM_API const Base::LookupKey MDL_UPDATE_TIMESTAMP
Specifies whether to update the timestamp of Mol- and Rxn-File header blocks when writing data in a M...
#define CDPL_CHEM_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
CDPL_CHEM_API const Base::LookupKey SMILES_NO_ORGANIC_SUBSET
Specifies whether to generate SMILES strings [SMILES] where all atom symbols are enclosed in brackets...
CDPL_CHEM_API const Base::LookupKey SMILES_WRITE_SINGLE_BONDS
Specifies whether to generate SMILES strings [SMILES] with explicit single bond specifications.
CDPL_CHEM_API const Base::LookupKey STRICT_ERROR_CHECKING
Specifies whether non-fatal recoverable I/O errors should be ignored or cause an I/O operation to fai...
CDPL_CHEM_API const Base::LookupKey MDL_TRIM_STRINGS
Specifies whether to remove leading and trailing whitespace from string values when reading or writin...
CDPL_CHEM_API const Base::LookupKey ORDINARY_HYDROGEN_DEPLETE
Specifies whether the calculation of a molecular property has to be performed for the ordinary hydrog...
CDPL_CHEM_API const Base::LookupKey MOL2_OUTPUT_SUBSTRUCTURES
CDPL_CHEM_API const Base::LookupKey MOL2_ENABLE_EXTENDED_ATOM_TYPES
CDPL_CHEM_API const Base::LookupKey SMILES_WRITE_BOND_STEREO
Specifies whether to generate SMILES strings [SMILES] that include directional bonds for the definiti...
CDPL_CHEM_API const Base::LookupKey MDL_CTAB_VERSION
Specifies the desired version of the connection table data format for the output of molecular graphs ...
CDPL_CHEM_API const Base::LookupKey XYZ_COMMENT_IS_NAME
An unique lookup key for control-parameter and property values.
Definition: LookupKey.hpp:54
CDPL_CHEM_API const Base::LookupKey SMILES_WRITE_CANONICAL_FORM
Specifies whether to generate canonical SMILES strings [SMILES].
CDPL_CHEM_API const Base::LookupKey SMILES_RXN_WRITE_ATOM_MAPPING_ID
Specifies whether to generate reaction SMILES strings [SMILES] that contain reaction atom-atom mappin...
CDPL_CHEM_API const Base::LookupKey MULTI_CONF_INPUT_PROCESSOR
Specifies an instance of Chem::MultiConfMoleculeInputProcessor that implements the logic of multi-con...
CDPL_CHEM_API const Base::LookupKey MDL_OUTPUT_CONF_ENERGY_AS_SD_ENTRY
CDPL_CHEM_API const Base::LookupKey MOL2_ENABLE_AROMATIC_BOND_TYPES
CDPL_CHEM_API const Base::LookupKey SMILES_MIN_STEREO_BOND_RING_SIZE
Specifies the minimum ring size that is required for the specification of ring double bond geometries...
CDPL_CHEM_API const Base::LookupKey MOL2_CALC_FORMAL_CHARGES
CDPL_CHEM_API const Base::LookupKey INCHI_INPUT_OPTIONS
Specifies options for the input of InChI strings [INCHI].
CDPL_CHEM_API const Base::LookupKey MOL2_CHARGE_TYPE
CDPL_CHEM_API const Base::LookupKey CDF_WRITE_SINGLE_PRECISION_FLOATS
CDPL_CHEM_API const Base::LookupKey RECORD_SEPARATOR
Specifies the separator for SMILES, SMARTS, JME and InChI output data records [SMILES,...
CDPL_CHEM_API const Base::LookupKey MDL_IGNORE_PARITY
Specifies whether the stereo parity of atoms shall be ignored when reading or writing data in a MDL C...
CDPL_CHEM_API const Base::LookupKey MOL2_MOLECULE_TYPE
CDPL_CHEM_API const Base::LookupKey SMILES_WRITE_ISOTOPE
Specifies whether to generate SMILES strings [SMILES] with isotopic mass specifications.
The namespace of the Chemical Data Processing Library.
CDPL_CHEM_API const Base::LookupKey MDL_TRIM_LINES
Specifies whether to remove leading and trailing whitespace from data lines when reading or writing d...
CDPL_CHEM_API const Base::LookupKey SMILES_RECORD_FORMAT
Specifies the format of SMILES molecular graph or reaction data records [SMILES].
CDPL_CHEM_API const Base::LookupKey SMILES_WRITE_ATOM_STEREO
Specifies whether to generate SMILES strings [SMILES] with atom parity specifications.
CDPL_CHEM_API const Base::LookupKey SMILES_WRITE_RING_BOND_STEREO
Specifies whether to generate SMILES strings [SMILES] that also include directional bonds for the def...
CDPL_CHEM_API const Base::LookupKey MULTI_CONF_EXPORT
Specifies whether to write all molecule conformations on output. Value Type: bool.
CDPL_CHEM_API const Base::LookupKey COORDINATES_DIMENSION
Specifies the dimension of atom coordinates.
CDPL_CHEM_API const Base::LookupKey OUTPUT_CONF_ENERGY_AS_COMMENT
CDPL_CHEM_API const Base::LookupKey SMILES_WRITE_AROMATIC_BONDS
Specifies whether to generate SMILES strings [SMILES] with explicit aromatic bond specifications.
CDPL_CHEM_API const Base::LookupKey CONF_INDEX_NAME_SUFFIX_PATTERN
CDPL_CHEM_API const Base::LookupKey MDL_RXN_FILE_VERSION
Specifies the desired data format version for the output of reactions in MDL Rxn- or RD-File format [...
CDPL_CHEM_API const Base::LookupKey MDL_TRUNCATE_STRINGS
Specifies whether string values that exceed the size of an output data field may be truncated when wr...
CDPL_CHEM_API const Base::LookupKey MULTI_CONF_IMPORT
Specifies whether to check for and import multi-conformer molecules. Value Type: bool.
CDPL_CHEM_API const Base::LookupKey MDL_TRUNCATE_LINES
Specifies whether data lines that exceed the maximum allowed line length may be truncated when writin...
CDPL_CHEM_API const Base::LookupKey SMILES_MOL_WRITE_ATOM_MAPPING_ID
Specifies whether to generate molecule SMILES strings [SMILES] that contain reaction atom-atom mappin...
CDPL_CHEM_API const Base::LookupKey JME_SEPARATE_COMPONENTS
Specifies for the output of data in JME format [JME] whether the components of a molecular graph shal...
CDPL_CHEM_API const Base::LookupKey CHECK_LINE_LENGTH
Specifies whether to check if data lines exceed the maximum allowed line length when reading or writi...
CDPL_CHEM_API const Base::LookupKey MDL_CONF_ENERGY_SD_TAG
CDPL_CHEM_API const Base::LookupKey BOND_MEMBER_SWAP_STEREO_FIX
Specifies whether unsupported reverse stereo bonds shall be converted to regular stereo bonds by swap...