@PublicAPI public enum StructureCheckerErrorType extends java.lang.Enum<StructureCheckerErrorType>
Enum Constant and Description |
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ABBREVIATED_GROUP
Error type represents that abbreviated groups had found in the molecule
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ABBREVIATED_GROUP_WITH_ONLY_CONTRACTED
Error type represents that only contracted abbreviated groups had found in the molecule
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ABBREVIATED_GROUP_WITH_ONLY_EXPANDED
Error type represents that only expanded abbreviated groups had found in the molecule
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ABSENT_CHIRAL_FLAG
Error type represents that molecule is chiral, but flag is not added to the molecule
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ABSOLUTE_STEREO_CONFIGURATION
Error type represents molecules in which all asymmetric centers have absolute stereo configuration
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ALIAS
Error type represents that alias values had found in the molecule
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ALIAS_ATOM
Error type represents that alias value that could be converted to an element had found in the molecule
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ALIAS_GROUP
Error type represents that alias value that could be converted to an abbreviated group had found in the molecule
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ALIAS_NONE
Error type represents that alias value had found in the molecule
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AROMATICITY
Error type represents that aromaticity problem had found in the molecule
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ATOM_MAP
Error type represents that atom maps had found in the molecule
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ATOM_QUERY_PROPERTY
Error type representing that an atom has a query property set.
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ATOM_TYPE
Error type represents that atom with the specified symbol had found in the molecule
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ATOM_VALUE
Error type represents that atom values had found in the molecule
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ATROPISOMER
Error type represents that atropisomers are found in the molecule
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ATTACHED_DATA
Error type represents that attached data had found in the molecule
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BOND_ANGLE
Error type represents that bond angle problem had found in the molecule
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BOND_LENGTH
Error type represents that bond length problem had found in the molecule
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BRACKETS
Error type representing that the molecule contains brackets (S-groups).
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CHIRAL_FLAG
Error type represents molecules marked with "absolute stereo" flag.
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CIRCULAR_RGROUP_REFERENCE
Error type represents that molecule with circular R-group definition found
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COVALENT_COUNTER_ION
Error type represents that incorrectly drawn covalent counter ion had found in the molecule
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CROSSED_DOUBLE_BOND
Error type represents that crossed double bond had found in the molecule
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DOODLE
Error type represents that molecule with serious scanning or drawing issue had found
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DOUBLE_BOND_STEREO
Error type represents that molecule contains either double bonds which are not valid
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EMPTY
Error type represents that molecule structure was empty
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EXPLICIT_H
Error type represents that explicit hydrogen had found in the molecule
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EXPLICIT_LONE_PAIR
Error type represents that explicit lone pair had found in the molecule
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EXTERNAL
Error type for externally developed
StructureChecker classes |
EZ_DOUBLE_BOND
Error type represents that molecule contains double bonds, that can be cis or trans
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INCORRECT_TETRAHEDRAL_STEREO
Represents incorrect/impossible arrangement of wedge bond around chiral centers.
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INVALID_CHIRAL_FLAG
Error type represents that stereo center with no enhanced stereo property had found in the molecule
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INVALID_COORD_SYSTEM
Error type represents that invalid coordination system had found in the molecule
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INVALID_REACTION_MAP
Error type represents that invalid mapping had found in the molecule (represents a reaction)
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INVALID_RGROUP
Error type represents that molecule with invalid rgroup had found
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INVALID_STEREO
Deprecated.
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INVALID_WEDGE
Deprecated.
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ISOTOPE
Error type represents that isotpoe atom had found in the molecule
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METALLOCENE
Error type represents that incorrectly drawn metallocene had found in the molecule
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METALLOCENE_AMBIGUOUS
Error type represents that incorrectly drawn metallocenes had found in the molecule
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MISSING_ATOM_MAP
Error type represents that atom with no atom map had found in the molecule
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MISSING_RGROUP
Error type represents that molecule with missing R-group definition found
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MOLECULE_CHARGE
Error type represents that the sum charge of the molecule wasn't zero
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MULTI_CENTER
Error type representing that invalid R-group definition is in the molecule
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MULTI_COMPONENT
Error type represents that molecule had contained multiple components
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MULTIPLE_STEREO_CENTER
Error type represents that molecule contains multiple stereo centers
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NO_ERROR
Error type for results sign no error.
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NON_STANDARD_WEDGE_SHEME
Wedge configuration around a chiral center doesn't follow IUPAC recommendations.
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NON_STEREO_WEDGE_BOND
The wedge is connected to a non-stereo atom.
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OVERLAPPING_ATOMS
Error type represents that overlapping atoms had found in the molecule
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OVERLAPPING_BONDS
Error type represents that overlapping bonds had found in the molecule
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PSEUDO
Error type represents that atom with pseudo property could be converted to abbreviated group had found in the molecule
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PSEUDO_NO_GROUP
Error type represents that atom with pseudo property had found in the molecule
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QUERY_ATOM
Error type represents that atom with query properties had found in the molecule
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QUERY_BOND
Error type represents that bond with query properties had found in the molecule
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RACEMATE
Error type representing asymmetric atom without specific stereo configuration.
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RADICAL
Error type represents that atom with radical had found in the molecule
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RARE_ELEMENT
Error type represents that rare element had found in the molecule
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RATOM
Error type representing that the molecule contains R-atom.
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REACTING_CENTER_BOND_MARK
Error type represents that molecule contains reacting center bond marks.
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RELATIVE_STEREO
Error type represents that molecules having multiple stereogenic center groups
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RGROUP_ATTACHMENT_ERROR
Error type representing invalid attachments in R-group definitions.
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RGROUP_BRIDGE_RATOM
Error type representing invalid R-atoms corresponding to R-group bridge definitions.
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SMALL_RING
Error type represents that small ring error had found in the molecule
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SOLVENT
Error type represents that solvent had found in the molecule
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SOLVENT_AMBIGOUS
Error type represents that more than one type of solvents had found in the molecule
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STAR
Error type represents that star atom had found in the molecule
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STEREO_CARE_BOX
Error type representing stereo search markers in the molecule
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STEREO_INVERSION_RETENTION_MARK
Error type representing stereo inversion/retention marks in the molecule/reaction
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STRAIGHT_DOUBLE_BOND
Error type represents molecules containing "either" double bonds.
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SUBSTRUCTURE
Error type represents that the needed substructure had found
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SUBSTRUCTURE_NOFIX
Error type represents that the needed substructure had found but no data will be available for the fix in the result
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THREE_DIM
Error type represents that 3d coordinates had found in the molecule
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UNBALANCED_REACTION
Error type representing reactions scheme having more atoms on one side of the reaction arrow than on the other.
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UNUSED_RGROUP
Error type represents that molecule with unused R-group definition found
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VALENCE
Error type represents that valence error had found in the molecule
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VALENCE_PROPERTY
Error type representing that an atom has a valence property set.
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VMN_ATOM_COUNT
Error type representing that atom count limit is exceeded for VMN Markush structures.
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VMN_FILE_SEGMENT
Error type representing file segment errors of VMN Markush structures.
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VMN_RGROUP_NESTING
Error type representing that R-group nesting limit is exceeded for VMN Markush structures.
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WIGGLY
Error type represents that wiggly bond had found in the molecule
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WIGGLY_BOND_TETRAHEDRAL
Error type represents molecules having wiggly bonds on tetrahedral stereo centers
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Modifier and Type | Method and Description |
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static StructureCheckerErrorType |
valueOf(java.lang.String name)
Returns the enum constant of this type with the specified name.
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static StructureCheckerErrorType[] |
values()
Returns an array containing the constants of this enum type, in
the order they are declared.
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public static final StructureCheckerErrorType ABBREVIATED_GROUP
public static final StructureCheckerErrorType ABBREVIATED_GROUP_WITH_ONLY_CONTRACTED
public static final StructureCheckerErrorType ABBREVIATED_GROUP_WITH_ONLY_EXPANDED
public static final StructureCheckerErrorType ABSENT_CHIRAL_FLAG
public static final StructureCheckerErrorType ABSOLUTE_STEREO_CONFIGURATION
public static final StructureCheckerErrorType ALIAS
public static final StructureCheckerErrorType ALIAS_ATOM
public static final StructureCheckerErrorType ALIAS_GROUP
public static final StructureCheckerErrorType ALIAS_NONE
public static final StructureCheckerErrorType AROMATICITY
public static final StructureCheckerErrorType ATOM_MAP
public static final StructureCheckerErrorType ATOM_QUERY_PROPERTY
public static final StructureCheckerErrorType ATOM_TYPE
public static final StructureCheckerErrorType ATOM_VALUE
public static final StructureCheckerErrorType ATROPISOMER
public static final StructureCheckerErrorType ATTACHED_DATA
public static final StructureCheckerErrorType BOND_ANGLE
public static final StructureCheckerErrorType BOND_LENGTH
public static final StructureCheckerErrorType BRACKETS
public static final StructureCheckerErrorType CHIRAL_FLAG
public static final StructureCheckerErrorType CIRCULAR_RGROUP_REFERENCE
public static final StructureCheckerErrorType COVALENT_COUNTER_ION
public static final StructureCheckerErrorType CROSSED_DOUBLE_BOND
public static final StructureCheckerErrorType DOODLE
public static final StructureCheckerErrorType DOUBLE_BOND_STEREO
public static final StructureCheckerErrorType EMPTY
public static final StructureCheckerErrorType EXPLICIT_H
public static final StructureCheckerErrorType EXPLICIT_LONE_PAIR
public static final StructureCheckerErrorType EXTERNAL
StructureChecker
classespublic static final StructureCheckerErrorType EZ_DOUBLE_BOND
public static final StructureCheckerErrorType INCORRECT_TETRAHEDRAL_STEREO
public static final StructureCheckerErrorType INVALID_CHIRAL_FLAG
public static final StructureCheckerErrorType INVALID_COORD_SYSTEM
public static final StructureCheckerErrorType INVALID_REACTION_MAP
public static final StructureCheckerErrorType INVALID_RGROUP
@Deprecated public static final StructureCheckerErrorType INVALID_STEREO
@Deprecated public static final StructureCheckerErrorType INVALID_WEDGE
public static final StructureCheckerErrorType ISOTOPE
public static final StructureCheckerErrorType METALLOCENE
public static final StructureCheckerErrorType METALLOCENE_AMBIGUOUS
public static final StructureCheckerErrorType MISSING_ATOM_MAP
public static final StructureCheckerErrorType MISSING_RGROUP
public static final StructureCheckerErrorType MOLECULE_CHARGE
public static final StructureCheckerErrorType MULTI_CENTER
public static final StructureCheckerErrorType MULTI_COMPONENT
public static final StructureCheckerErrorType MULTIPLE_STEREO_CENTER
public static final StructureCheckerErrorType NO_ERROR
public static final StructureCheckerErrorType NON_STANDARD_WEDGE_SHEME
public static final StructureCheckerErrorType NON_STEREO_WEDGE_BOND
public static final StructureCheckerErrorType OVERLAPPING_ATOMS
public static final StructureCheckerErrorType OVERLAPPING_BONDS
public static final StructureCheckerErrorType PSEUDO
public static final StructureCheckerErrorType PSEUDO_NO_GROUP
public static final StructureCheckerErrorType QUERY_ATOM
public static final StructureCheckerErrorType QUERY_BOND
public static final StructureCheckerErrorType RACEMATE
public static final StructureCheckerErrorType RADICAL
public static final StructureCheckerErrorType RARE_ELEMENT
public static final StructureCheckerErrorType RATOM
public static final StructureCheckerErrorType REACTING_CENTER_BOND_MARK
public static final StructureCheckerErrorType RELATIVE_STEREO
public static final StructureCheckerErrorType RGROUP_ATTACHMENT_ERROR
@Beta public static final StructureCheckerErrorType RGROUP_BRIDGE_RATOM
public static final StructureCheckerErrorType SMALL_RING
public static final StructureCheckerErrorType SOLVENT
public static final StructureCheckerErrorType SOLVENT_AMBIGOUS
public static final StructureCheckerErrorType STAR
public static final StructureCheckerErrorType STEREO_CARE_BOX
public static final StructureCheckerErrorType STEREO_INVERSION_RETENTION_MARK
public static final StructureCheckerErrorType STRAIGHT_DOUBLE_BOND
public static final StructureCheckerErrorType SUBSTRUCTURE
public static final StructureCheckerErrorType SUBSTRUCTURE_NOFIX
public static final StructureCheckerErrorType THREE_DIM
public static final StructureCheckerErrorType UNBALANCED_REACTION
public static final StructureCheckerErrorType UNUSED_RGROUP
public static final StructureCheckerErrorType VALENCE
public static final StructureCheckerErrorType VALENCE_PROPERTY
public static final StructureCheckerErrorType VMN_ATOM_COUNT
public static final StructureCheckerErrorType VMN_FILE_SEGMENT
public static final StructureCheckerErrorType VMN_RGROUP_NESTING
public static final StructureCheckerErrorType WIGGLY
public static final StructureCheckerErrorType WIGGLY_BOND_TETRAHEDRAL
public static StructureCheckerErrorType[] values()
for (StructureCheckerErrorType c : StructureCheckerErrorType.values()) System.out.println(c);
public static StructureCheckerErrorType valueOf(java.lang.String name)
name
- the name of the enum constant to be returned.java.lang.IllegalArgumentException
- if this enum type has no constant with the specified namejava.lang.NullPointerException
- if the argument is null