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Chemical Data Processing Library C++ API - Version 1.4.0
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Chemical Data Processing Library C++ API - Version 1.4.0
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Definition of constants in namespace CDPL::Chem::ControlParameter. More...
#include "CDPL/Chem/APIPrefix.hpp"Go to the source code of this file.
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. 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. 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 an MDL CTFile-based format. 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 an MDL CTFile-based format. 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 an MDL CTFile-based format. 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 an MDL CTFile-based format. 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 an MDL CTFile-based format. 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 an MDL CTFile-based format. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::MDL_OUTPUT_CONF_ENERGY_TO_ENERGY_FIELD |
| Specifies whether to output conformer energies into the energy field of the molecule header block when writing data in an MDL CTFile-based format. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::MDL_OUTPUT_CONF_ENERGY_AS_SD_ENTRY |
| Specifies whether to output the energy of conformers as an MDL SD-File structure data entry when writing data in an MDL CTFile-based format. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::MDL_CONF_ENERGY_SD_TAG |
| Specifies the MDL SD-File structure data entry header used for the conformer energy. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::MDL_ENABLE_AROMATIC_BOND_TYPES |
Specifies whether to output the 'aromatic' bond type value (4) in the type field of aromatic bonds when writing molecular graph data in an MDL CTFile-based format. On data reading, the aromaticity flag property of bonds having this type will be set to true and to false if the bond type specifies a defined bond order. More... | |
| 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. 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. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::JME_SEPARATE_COMPONENTS |
| Specifies for the output of data in JME format 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. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::SMILES_OUTPUT_CANONICAL_FORM |
| Specifies whether to generate canonical SMILES strings. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::SMILES_OUTPUT_KEKULE_FORM |
| Specifies whether to generate SMILES strings with kekulized aromatic rings. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::SMILES_OUTPUT_ATOM_STEREO |
| Specifies whether to generate SMILES strings with atom configuration specifications. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::SMILES_OUTPUT_BOND_STEREO |
| Specifies whether to generate SMILES strings that include directional bonds for the definition of double bond configurations. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::SMILES_OUTPUT_RING_BOND_STEREO |
| Specifies whether to generate SMILES strings that also include directional bonds for the definition of ring double bond configurations. 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 configurations in generated SMILES strings. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::SMILES_OUTPUT_ISOTOPE |
| Specifies whether to generate SMILES strings with isotopic mass specifications. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::SMILES_OUTPUT_HYDROGEN_COUNT |
| Specifies whether to generate SMILES strings with implicit hydrogen count specifications. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::SMILES_MOL_OUTPUT_ATOM_MAPPING_ID |
| Specifies whether to generate molecule SMILES strings that contain atom-atom mapping numbers. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::SMILES_RXN_OUTPUT_ATOM_MAPPING_ID |
| Specifies whether to generate reaction SMILES strings that contain atom-atom mapping numbers. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::SMILES_OUTPUT_SINGLE_BONDS |
| Specifies whether to generate SMILES strings with explicit single bond specifications. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::SMILES_OUTPUT_AROMATIC_BONDS |
| Specifies whether to generate SMILES strings 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 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. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::INCHI_OUTPUT_OPTIONS |
| Specifies options for the output of InChI strings. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::MULTI_CONF_IMPORT |
| Specifies whether to check for and import multi-conformer molecules. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::MULTI_CONF_EXPORT |
| Specifies whether to write all molecule conformations on output. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::OUTPUT_CONF_ENERGY_AS_COMMENT |
| Specifies whether to write the conformer energy into the molecule comment field (if supported by the selected data format) on output. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::CONF_INDEX_NAME_SUFFIX_PATTERN |
| Specifies a format pattern used to derive per-conformer molecule name suffixes from the conformer index. More... | |
| 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. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::CDF_OUTPUT_SINGLE_PRECISION_FLOATS |
Specifies whether floating-point values shall be output in single-precision (true) or double-precision (false) when writing data in CDF format. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::MOL2_ENABLE_EXTENDED_ATOM_TYPES |
| Specifies whether to enable the CDPL-specific extended Sybyl atom type set when reading/writing Sybyl MOL2 data. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::MOL2_ENABLE_AROMATIC_BOND_TYPES |
Specifies whether to interpret/write the Sybyl bond type "ar" as aromatic when reading/writing Sybyl MOL2 data. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::MOL2_READ_PARTIAL_AS_FORMAL_CHARGES |
| Specifies whether to interpret read partial charges as formal charges (obtained by rounding to the nearest integer value) on Sybyl MOL2 input. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::MOL2_CALC_FORMAL_CHARGES |
| Specifies whether to recompute formal charges from atom types when reading Sybyl MOL2 data. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::MOL2_CHARGE_TYPE |
Specifies the charge type to write to the @<TRIPOS>MOLECULE block when generating Sybyl MOL2 output (see namespace Chem::MOL2ChargeType). Value Type: unsigned int More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::MOL2_MOLECULE_TYPE |
Specifies the molecule type to write to the @<TRIPOS>MOLECULE block when generating Sybyl MOL2 output (see namespace Chem::MOL2MoleculeType). More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::MOL2_OUTPUT_SUBSTRUCTURES |
Specifies whether to write the @<TRIPOS>SUBSTRUCTURE block when generating Sybyl MOL2 output. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::MOL2_OUTPUT_FORMAL_CHARGES |
Specifies whether to emit formal atomic charges in the partial charge column when generating Sybyl MOL2 output. Value Type: bool. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::XYZ_COMMENT_IS_NAME |
| Specifies whether to treat the comment line of an XYZ record as the molecule name on data I/O. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::XYZ_PERCEIVE_CONNECTIVITY |
| Specifies whether to perceive bond connectivity from atom 3D coordinates when reading XYZ data. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::XYZ_PERCEIVE_BOND_ORDERS |
| Specifies whether to perceive bond orders from the perceived connectivity when reading XYZ data. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::XYZ_CALC_FORMAL_CHARGES |
| Specifies whether to recompute formal atomic charges after the bond perception step when reading XYZ data. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::CML_OUTPUT_XML_DECLARATION |
| Specifies whether to emit an XML declaration at the beginning of CML output records. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::CML_OUTPUT_ELEMENT_NAMESPACE |
| Specifies the XML namespace URI emitted with the root element when generating CML output. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::CML_OUTPUT_ATOM_PARITY |
| Specifies whether to emit tetrahedral atom parities when generating CML output. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::CML_OUTPUT_SINGLE_BOND_STEREO |
| Specifies whether to emit wedge/hash stereo flags for single bonds when generating CML output. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::CML_OUTPUT_DOUBLE_BOND_STEREO |
| Specifies whether to emit cis/trans descriptors for double bonds when generating CML output. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::CML_ENABLE_AROMATIC_BOND_TYPES |
Specifies whether to interpret/write CML's aromatic bond type "a" when reading/writing CML data. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::CML_OUTPUT_MOLECULE_NAME |
| Specifies whether to emit the title attribute (molecule name) when generating CML output. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::CML_OUTPUT_STRUCTURE_DATA |
| Specifies whether to emit attached structure data fields when generating CML output. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::CML_OUTPUT_ISOTOPE |
| Specifies whether to emit the isotopic mass number of non-standard isotopes when generating CML output. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::CML_OUTPUT_SPIN_MULTIPLICITY |
| Specifies whether to emit the atom spin multiplicity when generating CML output. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::CML_OUTPUT_COMPACT_ATOM_DATA |
| Specifies whether to use a compact (array-style) representation for atom data when generating CML output. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::CML_OUTPUT_COMPACT_BOND_DATA |
| Specifies whether to use a compact (array-style) representation for bond data when generating CML output. More... | |
Definition of constants in namespace CDPL::Chem::ControlParameter.
1.9.1