public class CDKConstants extends Object
IBond.Order singleBondOrder = CDKConstants.BONDORDER_SINGLE;
Modifier and Type | Field and Description |
---|---|
static String |
ACDLABS_LABEL
Atom number/label that can be applied using the Manual Numbering
Tool in ACD/ChemSketch.
|
static String |
ALL_RINGS
A set of all rings computed for this molecule.
|
static String |
ANNOTATIONS
A List of annotation remarks.
|
static String |
ATOM_ATOM_MAPPING |
static String |
AUTONOMNAME
The IUPAC compatible name generated with AutoNom.
|
static String |
BEILSTEINRN
The Beilstein Registry Number.
|
static IBond.Order |
BONDORDER_DOUBLE
Deprecated.
Use
IBond.Order DOUBLE directly. |
static IBond.Order |
BONDORDER_QUADRUPLE
Deprecated.
Use
IBond.Order QUADRUPLE directly. |
static IBond.Order |
BONDORDER_SINGLE
Deprecated.
Use
IBond.Order SINGLE directly. |
static IBond.Order |
BONDORDER_TRIPLE
Deprecated.
Use
IBond.Order TRIPLE directly. |
static String |
CASRN
The CAS Registry Number.
|
static String |
CHEMICAL_GROUP_CONSTANT
Used as property key for indicating the chemical group of a certain atom type.
|
static String |
CIP_DESCRIPTOR
Property key to store the CIP descriptor label for an atom / bond.
|
static String |
COMMENT
A String comment.
|
static String |
CTAB_SGROUPS
Key to store/fetch CTab Sgroups from Molfiles.
|
static String |
DESCRIPTION
A description for a IChemObject.
|
static int |
DUMMY_POINTER
Flag used for JUnit testing the pointer functionality.
|
static String |
ESSENTIAL_RINGS
The essential rings computed for this molecule.
|
static int[] |
FLAG_MASKS |
static String |
FORMULA
The Molecular Formula Identifier.
|
static int |
HYBRIDIZATION_SP1
A geometry of neighboring atoms when an s orbital is hybridized
with one p orbital.
|
static int |
HYBRIDIZATION_SP2
A geometry of neighboring atoms when an s orbital is hybridized
with two p orbitals.
|
static int |
HYBRIDIZATION_SP3
A geometry of neighboring atoms when an s orbital is hybridized
with three p orbitals.
|
static int |
HYBRIDIZATION_SP3D1
A geometry of neighboring atoms when an s orbital is hybridized
with three p orbitals with one d orbital.
|
static int |
HYBRIDIZATION_SP3D2
A geometry of neighboring atoms when an s orbital is hybridized
with three p orbitals with two d orbitals.
|
static int |
HYBRIDIZATION_SP3D3
A geometry of neighboring atoms when an s orbital is hybridized
with three p orbitals with three d orbitals.
|
static int |
HYBRIDIZATION_SP3D4
A geometry of neighboring atoms when an s orbital is hybridized
with three p orbitals with four d orbitals.
|
static int |
HYBRIDIZATION_SP3D5
A geometry of neighboring atoms when an s orbital is hybridized
with three p orbitals with five d orbitals.
|
static int |
HYBRIDIZATION_UNSET
A undefined hybridization.
|
static String |
INCHI
The IUPAC International Chemical Identifier.
|
static int |
IS_HYDROGENBOND_ACCEPTOR
Sets to true if the atom is an hydrogen bond acceptor.
|
static int |
IS_HYDROGENBOND_DONOR
Sets to true if the atom is an hydrogen bond donor.
|
static int |
IS_TYPEABLE
Flag is set if an atom could be typed.
|
static int |
ISALIPHATIC
Flag that is set if a chemobject is part of an aliphatic chain.
|
static int |
ISAROMATIC
Flag is set if chemobject is part of an aromatic system.
|
static int |
ISCONJUGATED
Flag is set if chemobject is part of a conjugated system.
|
static int |
ISINRING
Flag that is set when the chemobject is part of a ring.
|
static int |
ISNOTINRING
Flag that is set when the chemobject is part of a ring.
|
static String |
ISOTROPIC_SHIELDING
The Isotropic Shielding, usually calculated by
a quantum chemistry program like Gaussian.
|
static int |
ISPLACED
Flag that is set if the chemobject is placed (somewhere).
|
static String |
LONE_PAIR_COUNT
Used as property key for indicating the HOSE code for a certain atom type.
|
static int |
MAPPED
Flag is set if a chemobject is mapped to another chemobject.
|
static int |
MAX_FLAG_INDEX
Maximum flags array index.
|
static int |
MAX_POINTER_INDEX
Maximum pointers array index.
|
static String |
NAMES
A List of names.
|
static String |
NMRSHIFT_CARBON
Carbon NMR shift constant for use as a key in the
IChemObject.physicalProperties hashtable.
|
static String |
NMRSHIFT_DEUTERIUM
Deuterium NMR shift constant for use as a key in the
IChemObject.physicalProperties hashtable.
|
static String |
NMRSHIFT_FLUORINE
Fluorine NMR shift constant for use as a key in the
IChemObject.physicalProperties hashtable.
|
static String |
NMRSHIFT_HYDROGEN
Hydrogen NMR shift constant for use as a key in the
IChemObject.physicalProperties hashtable.
|
static String |
NMRSHIFT_NITROGEN
Nitrogen NMR shift constant for use as a key in the
IChemObject.physicalProperties hashtable.
|
static String |
NMRSHIFT_PHOSPORUS
Phosphorus NMR shift constant for use as a key in the
IChemObject.physicalProperties hashtable.
|
static String |
NMRSHIFT_SULFUR
Sulfur NMR shift constant for use as a key in the
IChemObject.physicalProperties hashtable.
|
static String |
NMRSIGNAL_INTENSITY
NMR signal intensity constant for use as a key in the
IChemObject.physicalProperties hashtable.
|
static String |
NMRSIGNAL_MULTIPLICITY
NMR signal multiplicity constant for use as a key in the
IChemObject.physicalProperties hashtable.
|
static String |
NMRSPECTYPE_1D
NMR spectrum type constant for use as key for an arbitrary 1-dimensional
NMR experiment.
|
static String |
NMRSPECTYPE_1D_DEPT135
NMR spectrum type constant for use as key for a 1-dimensional DEPT135
NMR experiment.
|
static String |
NMRSPECTYPE_1D_DEPT90
NMR spectrum type constant for use as key for a 1-dimensional DEPT90
NMR experiment.
|
static String |
NMRSPECTYPE_2D_HHCOSY
NMR spectrum type constant for use as key for a 2-dimensional H,H-COSY
NMR experiment.
|
static String |
NMRSPECTYPE_2D_HMBC
NMR spectrum type constant for use as key for a 2-dimensional HMBC
NMR experiment.
|
static String |
NMRSPECTYPE_2D_HSQC
NMR spectrum type constant for use as key for a 2-dimensional HSQC
NMR experiment.
|
static String |
NMRSPECTYPE_2D_INADEQUATE
NMR spectrum type constant for use as key for a 2-dimensional INADEQUATE
NMR experiment.
|
static String |
PART_OF_RING_OF_SIZE
Used as property key for indicating the ring size of a certain atom type.
|
static String |
PI_BOND_COUNT
Used as property key for indicating the HOSE code for a certain atom type.
|
static String |
REACTION_CONDITIONS
Property for reaction objects where the conditions of reactions can be placed.
|
static String |
REACTION_GROUP
Property used for reactions when converted to/from molecules.
|
static String |
REACTION_ROLE
Property used for reactions when converted to/from molecules.
|
static int |
REACTIVE_CENTER
Flag is set if a chemobject has reactive center.
|
static String |
RELEVANT_RINGS
The relevant rings computed for this molecule.
|
static String |
REMARK
A remark for a IChemObject.
|
static String |
REST_H
A property to indicate RestH being true or false.
|
static String |
RING_CONNECTIONS
This property indicates how many ring bonds are connected to
the given atom.
|
static String |
RING_SIZES
This property will contain an ArrayList of Integers.
|
static String |
SINGLE_ELECTRON_COUNT
Used as property key for indicating the number of single electrons on the atom type.
|
static int |
SINGLE_OR_DOUBLE
Flag used for marking uncertainty of the bond order.
|
static String |
SMALLEST_RINGS
A smallest set of smallest rings computed for this molecule.
|
static String |
SMILES
The Daylight SMILES.
|
static String |
SPHERICAL_MATCHER
Used as property key for indicating the HOSE code for a certain atom type.
|
static String |
SPIN_MULTIPLICITY
Enumeration of all valid radical values.
|
static int |
STEREO_ATOM_PARITY_MINUS
A negative atom parity.
|
static int |
STEREO_ATOM_PARITY_PLUS
A positive atom parity.
|
static int |
STEREO_ATOM_PARITY_UNDEFINED
A undefined atom parity.
|
static String |
TITLE
The title for a IChemObject.
|
static String |
TOTAL_CONNECTIONS |
static String |
TOTAL_H_COUNT |
static Object |
UNSET |
static int |
VISITED
Flag is set if chemobject has been visited.
|
Constructor and Description |
---|
CDKConstants() |
public static final Object UNSET
public static final IBond.Order BONDORDER_SINGLE
IBond.Order
SINGLE directly.public static final IBond.Order BONDORDER_DOUBLE
IBond.Order
DOUBLE directly.public static final IBond.Order BONDORDER_TRIPLE
IBond.Order
TRIPLE directly.public static final IBond.Order BONDORDER_QUADRUPLE
IBond.Order
QUADRUPLE directly.public static final int STEREO_ATOM_PARITY_PLUS
public static final int STEREO_ATOM_PARITY_MINUS
public static final int STEREO_ATOM_PARITY_UNDEFINED
public static final int HYBRIDIZATION_UNSET
public static final int HYBRIDIZATION_SP1
public static final int HYBRIDIZATION_SP2
public static final int HYBRIDIZATION_SP3
public static final int HYBRIDIZATION_SP3D1
public static final int HYBRIDIZATION_SP3D2
public static final int HYBRIDIZATION_SP3D3
public static final int HYBRIDIZATION_SP3D4
public static final int HYBRIDIZATION_SP3D5
public static final String NMRSHIFT_CARBON
ChemObject
,
Constant Field Valuespublic static final String NMRSHIFT_HYDROGEN
ChemObject
,
Constant Field Valuespublic static final String NMRSHIFT_NITROGEN
ChemObject
,
Constant Field Valuespublic static final String NMRSHIFT_PHOSPORUS
ChemObject
,
Constant Field Valuespublic static final String NMRSHIFT_FLUORINE
ChemObject
,
Constant Field Valuespublic static final String NMRSHIFT_DEUTERIUM
ChemObject
,
Constant Field Valuespublic static final String NMRSHIFT_SULFUR
ChemObject
,
Constant Field Valuespublic static final String NMRSIGNAL_MULTIPLICITY
ChemObject
,
Constant Field Valuespublic static final String NMRSIGNAL_INTENSITY
ChemObject
,
Constant Field Valuespublic static final String NMRSPECTYPE_1D
public static final String NMRSPECTYPE_1D_DEPT90
public static final String NMRSPECTYPE_1D_DEPT135
public static final String NMRSPECTYPE_2D_HSQC
public static final String NMRSPECTYPE_2D_HHCOSY
public static final String NMRSPECTYPE_2D_INADEQUATE
public static final String NMRSPECTYPE_2D_HMBC
public static final String CIP_DESCRIPTOR
public static final int ISPLACED
public static final int ISINRING
public static final int ISNOTINRING
public static final int ISALIPHATIC
public static final int VISITED
public static final int ISAROMATIC
public static final int ISCONJUGATED
public static final int MAPPED
public static final int IS_HYDROGENBOND_DONOR
public static final int IS_HYDROGENBOND_ACCEPTOR
public static final int REACTIVE_CENTER
public static final int IS_TYPEABLE
public static final int SINGLE_OR_DOUBLE
IAtomContainer
it means that one or several of the bonds have
this flag raised (which may indicate aromaticity).IBond
it means that it's unclear whether the bond is a single or
double bond.IAtom
it is a way for the Smiles parser to indicate that this atom was
written with a lower case letter, e.g. 'c' rather than 'C'public static final int MAX_FLAG_INDEX
public static final int[] FLAG_MASKS
public static final int DUMMY_POINTER
public static final int MAX_POINTER_INDEX
public static final String TITLE
public static final String REMARK
public static final String COMMENT
public static final String NAMES
public static final String ANNOTATIONS
public static final String DESCRIPTION
public static final String SMILES
public static final String INCHI
public static final String FORMULA
public static final String AUTONOMNAME
public static final String BEILSTEINRN
public static final String CASRN
public static final String ALL_RINGS
public static final String SMALLEST_RINGS
public static final String ESSENTIAL_RINGS
public static final String RELEVANT_RINGS
public static final String REACTION_ROLE
public static final String REACTION_GROUP
public static final String RING_SIZES
public static final String RING_CONNECTIONS
public static final String TOTAL_CONNECTIONS
public static final String TOTAL_H_COUNT
public static final String ISOTROPIC_SHIELDING
public static final String REST_H
public static final String ATOM_ATOM_MAPPING
public static final String ACDLABS_LABEL
public static final String CTAB_SGROUPS
public static final String SPIN_MULTIPLICITY
public static final String REACTION_CONDITIONS
public static final String PART_OF_RING_OF_SIZE
public static final String CHEMICAL_GROUP_CONSTANT
public static final String SPHERICAL_MATCHER
public static final String PI_BOND_COUNT
public static final String LONE_PAIR_COUNT
public static final String SINGLE_ELECTRON_COUNT
Copyright © 2021. All rights reserved.