Chemical Data Processing Library C++ API - Version 1.1.1
Chem/ControlParameter.hpp
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1 /*
2  * ControlParameter.hpp
3  *
4  * This file is part of the Chemical Data Processing Toolkit
5  *
6  * Copyright (C) 2003 Thomas Seidel <thomas.seidel@univie.ac.at>
7  *
8  * This library is free software; you can redistribute it and/or
9  * modify it under the terms of the GNU Lesser General Public
10  * License as published by the Free Software Foundation; either
11  * version 2 of the License, or (at your option) any later version.
12  *
13  * This library is distributed in the hope that it will be useful,
14  * but WITHOUT ANY WARRANTY; without even the implied warranty of
15  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
16  * Lesser General Public License for more details.
17  *
18  * You should have received a copy of the GNU Lesser General Public License
19  * along with this library; see the file COPYING. If not, write to
20  * the Free Software Foundation, Inc., 59 Temple Place - Suite 330,
21  * Boston, MA 02111-1307, USA.
22  */
23 
29 #ifndef CDPL_CHEM_CONTROLPARAMETER_HPP
30 #define CDPL_CHEM_CONTROLPARAMETER_HPP
31 
32 #include "CDPL/Chem/APIPrefix.hpp"
33 
34 
35 namespace CDPL
36 {
37 
38  namespace Base
39  {
40 
41  class LookupKey;
42  }
43 
44  namespace Chem
45  {
46 
50  namespace ControlParameter
51  {
52 
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487  } // namespace ControlParameter
488  } // namespace Chem
489 } // namespace CDPL
490 
491 #endif // CDPL_CHEM_CONTROLPARAMETER_HPP
CDPL::Chem::ControlParameter::XYZ_CALC_FORMAL_CHARGES
CDPL_CHEM_API const Base::LookupKey XYZ_CALC_FORMAL_CHARGES
CDPL::Chem::ControlParameter::INCHI_OUTPUT_OPTIONS
CDPL_CHEM_API const Base::LookupKey INCHI_OUTPUT_OPTIONS
Specifies options for the output of InChI strings [INCHI].
CDPL::Chem::ControlParameter::XYZ_PERCEIVE_CONNECTIVITY
CDPL_CHEM_API const Base::LookupKey XYZ_PERCEIVE_CONNECTIVITY
CDPL::Chem::ControlParameter::XYZ_PERCEIVE_BOND_ORDERS
CDPL_CHEM_API const Base::LookupKey XYZ_PERCEIVE_BOND_ORDERS
APIPrefix.hpp
Definition of the preprocessor macro CDPL_CHEM_API.
CDPL::Chem::ControlParameter::MDL_OUTPUT_CONF_ENERGY_TO_ENERGY_FIELD
CDPL_CHEM_API const Base::LookupKey MDL_OUTPUT_CONF_ENERGY_TO_ENERGY_FIELD
CDPL::Chem::ControlParameter::SMILES_WRITE_KEKULE_FORM
CDPL_CHEM_API const Base::LookupKey SMILES_WRITE_KEKULE_FORM
Specifies whether to generate SMILES strings [SMILES] with kekulized aromatic rings.
CDPL::Chem::ControlParameter::MDL_UPDATE_TIMESTAMP
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...
CDPL_CHEM_API
#define CDPL_CHEM_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
CDPL::Chem::ControlParameter::SMILES_NO_ORGANIC_SUBSET
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::ControlParameter::SMILES_WRITE_SINGLE_BONDS
CDPL_CHEM_API const Base::LookupKey SMILES_WRITE_SINGLE_BONDS
Specifies whether to generate SMILES strings [SMILES] with explicit single bond specifications.
CDPL::Chem::ControlParameter::STRICT_ERROR_CHECKING
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::ControlParameter::MDL_TRIM_STRINGS
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::ControlParameter::ORDINARY_HYDROGEN_DEPLETE
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::ControlParameter::MOL2_OUTPUT_SUBSTRUCTURES
CDPL_CHEM_API const Base::LookupKey MOL2_OUTPUT_SUBSTRUCTURES
CDPL::Chem::ControlParameter::MOL2_ENABLE_EXTENDED_ATOM_TYPES
CDPL_CHEM_API const Base::LookupKey MOL2_ENABLE_EXTENDED_ATOM_TYPES
CDPL::Chem::ControlParameter::SMILES_WRITE_BOND_STEREO
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::ControlParameter::MDL_CTAB_VERSION
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::ControlParameter::XYZ_COMMENT_IS_NAME
CDPL_CHEM_API const Base::LookupKey XYZ_COMMENT_IS_NAME
CDPL::Base::LookupKey
An unique lookup key for control-parameter and property values.
Definition: LookupKey.hpp:54
CDPL::Chem::ControlParameter::SMILES_WRITE_CANONICAL_FORM
CDPL_CHEM_API const Base::LookupKey SMILES_WRITE_CANONICAL_FORM
Specifies whether to generate canonical SMILES strings [SMILES].
CDPL::Chem::ControlParameter::SMILES_RXN_WRITE_ATOM_MAPPING_ID
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::ControlParameter::MULTI_CONF_INPUT_PROCESSOR
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::ControlParameter::MDL_OUTPUT_CONF_ENERGY_AS_SD_ENTRY
CDPL_CHEM_API const Base::LookupKey MDL_OUTPUT_CONF_ENERGY_AS_SD_ENTRY
CDPL::Chem::ControlParameter::MOL2_ENABLE_AROMATIC_BOND_TYPES
CDPL_CHEM_API const Base::LookupKey MOL2_ENABLE_AROMATIC_BOND_TYPES
CDPL::Chem::ControlParameter::SMILES_MIN_STEREO_BOND_RING_SIZE
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::ControlParameter::MOL2_CALC_FORMAL_CHARGES
CDPL_CHEM_API const Base::LookupKey MOL2_CALC_FORMAL_CHARGES
CDPL::Chem::ControlParameter::INCHI_INPUT_OPTIONS
CDPL_CHEM_API const Base::LookupKey INCHI_INPUT_OPTIONS
Specifies options for the input of InChI strings [INCHI].
CDPL::Chem::ControlParameter::MOL2_CHARGE_TYPE
CDPL_CHEM_API const Base::LookupKey MOL2_CHARGE_TYPE
CDPL::Chem::ControlParameter::CDF_WRITE_SINGLE_PRECISION_FLOATS
CDPL_CHEM_API const Base::LookupKey CDF_WRITE_SINGLE_PRECISION_FLOATS
CDPL::Chem::ControlParameter::RECORD_SEPARATOR
CDPL_CHEM_API const Base::LookupKey RECORD_SEPARATOR
Specifies the separator for SMILES, SMARTS, JME and InChI output data records [SMILES,...
CDPL::Chem::ControlParameter::MDL_IGNORE_PARITY
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::ControlParameter::MOL2_MOLECULE_TYPE
CDPL_CHEM_API const Base::LookupKey MOL2_MOLECULE_TYPE
CDPL::Chem::ControlParameter::SMILES_WRITE_ISOTOPE
CDPL_CHEM_API const Base::LookupKey SMILES_WRITE_ISOTOPE
Specifies whether to generate SMILES strings [SMILES] with isotopic mass specifications.
CDPL
The namespace of the Chemical Data Processing Library.
CDPL::Chem::ControlParameter::MDL_TRIM_LINES
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::ControlParameter::SMILES_RECORD_FORMAT
CDPL_CHEM_API const Base::LookupKey SMILES_RECORD_FORMAT
Specifies the format of SMILES molecular graph or reaction data records [SMILES].
CDPL::Chem::ControlParameter::SMILES_WRITE_ATOM_STEREO
CDPL_CHEM_API const Base::LookupKey SMILES_WRITE_ATOM_STEREO
Specifies whether to generate SMILES strings [SMILES] with atom parity specifications.
CDPL::Chem::ControlParameter::SMILES_WRITE_RING_BOND_STEREO
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::ControlParameter::MULTI_CONF_EXPORT
CDPL_CHEM_API const Base::LookupKey MULTI_CONF_EXPORT
Specifies whether to write all molecule conformations on output. Value Type: bool.
CDPL::Chem::ControlParameter::COORDINATES_DIMENSION
CDPL_CHEM_API const Base::LookupKey COORDINATES_DIMENSION
Specifies the dimension of atom coordinates.
CDPL::Chem::ControlParameter::OUTPUT_CONF_ENERGY_AS_COMMENT
CDPL_CHEM_API const Base::LookupKey OUTPUT_CONF_ENERGY_AS_COMMENT
CDPL::Chem::ControlParameter::SMILES_WRITE_AROMATIC_BONDS
CDPL_CHEM_API const Base::LookupKey SMILES_WRITE_AROMATIC_BONDS
Specifies whether to generate SMILES strings [SMILES] with explicit aromatic bond specifications.
CDPL::Chem::ControlParameter::CONF_INDEX_NAME_SUFFIX_PATTERN
CDPL_CHEM_API const Base::LookupKey CONF_INDEX_NAME_SUFFIX_PATTERN
CDPL::Chem::ControlParameter::MDL_RXN_FILE_VERSION
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::ControlParameter::MDL_TRUNCATE_STRINGS
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::ControlParameter::MULTI_CONF_IMPORT
CDPL_CHEM_API const Base::LookupKey MULTI_CONF_IMPORT
Specifies whether to check for and import multi-conformer molecules. Value Type: bool.
CDPL::Chem::ControlParameter::MDL_TRUNCATE_LINES
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::ControlParameter::SMILES_MOL_WRITE_ATOM_MAPPING_ID
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::ControlParameter::JME_SEPARATE_COMPONENTS
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::ControlParameter::CHECK_LINE_LENGTH
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::ControlParameter::MDL_CONF_ENERGY_SD_TAG
CDPL_CHEM_API const Base::LookupKey MDL_CONF_ENERGY_SD_TAG
CDPL::Chem::ControlParameter::BOND_MEMBER_SWAP_STEREO_FIX
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...