Enum Class InchiFlag

java.lang.Object
java.lang.Enum<InchiFlag>
io.github.dan2097.jnainchi.InchiFlag
All Implemented Interfaces:
Serializable, Comparable<InchiFlag>, Constable
public enum InchiFlag extends Enum<InchiFlag>

  • Nested Class Summary

    Nested classes/interfaces inherited from class Enum

    Enum.EnumDesc<E>

  • Enum Constant Summary

    Enum Constants
    Enum Constant
    Description
    AuxNone
    Omit auxiliary information
    ChiralFlagOFF
    Set chiral flag OFF
    ChiralFlagON
    Set chiral flag ON
    DoNotAddH
    All hydrogens in input structure are explicit [compatible with standard InChI]
    FixedH
    Include Fixed H layer
    FoldCRU
    Remove repeats within constitutional repeating units (CRU/SRU)
    KET
    Account for keto-enol tautomerism (experimental)
    LargeMolecules
    Allows input of molecules up to 32767 atoms [Produces 'InChI=1B' indicating beta status of resulting identifiers]
    LooseTSACheck
    Relax criteria of ambiguous drawing for in-ring tetrahedral stereo
    NEWPSOFF
    Both ends of wedge point to stereocenters [compatible with standard InChI]
    NoEdits
    Disable polymer CRU frame shift and folding
    NoFrameShift
    Disable polymer CRU frame shift
    NoWarnings
    Suppress all warning messages
    NPZz
    Allow non-polymer-related Zz atoms (pseudo element placeholders)
    OneFiveT
    Account for 1,5-tautomerism (experimental)
    OutErrInChI
    Output an empty InChI ("InChI=1//" or "InChI=1S//") on error
    Polymers
    Allow processing of polymers (experimental)
    Polymers105
    Allow processing of polymers (experimental, legacy mode of v.
    RecMet
    Include reconnected metals results
    SAbs
    Use absolute stereo (this is the default, so this flag is typically redundant)
    SAtZz
    Allow stereo at atoms connected to Zz
    SaveOpt
    Save custom InChI creation options (non-standard InChI)
    SLUUD
    Stereo labels for "unknown" and "undefined" are different, 'u' and '?', resp.
    SNon
    Ignore stereo [compatible with standard InChI]
    SRac
    Use racemic stereo
    SRel
    Use relative stereo
    SUCF
    Use Chiral Flag in MOL/SD file record: if On – use Absolute stereo, Off – use Relative stereo
    SUU
    Always indicate unknown/undefined stereo
    WarnOnEmptyStructure
    Warn and produce empty InChI for empty structure NOTE: This option doesn't currently work due to an InChI library bug

  • Method Summary

    Modifier and Type
    Method
    Description
    static InchiFlag
    getFlagFromName(String name)
     
    String
    toString()
     
    static InchiFlag
    valueOf(String name)
    Returns the enum constant of this class with the specified name.
    static InchiFlag[]
    values()
    Returns an array containing the constants of this enum class, in the order they are declared.

    Methods inherited from class Enum

    clone, compareTo, describeConstable, equals, finalize, getDeclaringClass, hashCode, name, ordinal, valueOf

    Methods inherited from class Object

    getClass, notify, notifyAll, wait, wait, wait

  • Enum Constant Details

    • NEWPSOFF

      public static final InchiFlag NEWPSOFF
      Both ends of wedge point to stereocenters [compatible with standard InChI]

    • DoNotAddH

      public static final InchiFlag DoNotAddH
      All hydrogens in input structure are explicit [compatible with standard InChI]

    • SNon

      public static final InchiFlag SNon
      Ignore stereo [compatible with standard InChI]

    • SRel

      public static final InchiFlag SRel
      Use relative stereo

    • SRac

      public static final InchiFlag SRac
      Use racemic stereo

    • SUCF

      public static final InchiFlag SUCF
      Use Chiral Flag in MOL/SD file record: if On – use Absolute stereo, Off – use Relative stereo

    • ChiralFlagON

      public static final InchiFlag ChiralFlagON
      Set chiral flag ON

    • ChiralFlagOFF

      public static final InchiFlag ChiralFlagOFF
      Set chiral flag OFF

    • LargeMolecules

      public static final InchiFlag LargeMolecules
      Allows input of molecules up to 32767 atoms [Produces 'InChI=1B' indicating beta status of resulting identifiers]

    • SUU

      public static final InchiFlag SUU
      Always indicate unknown/undefined stereo

    • SLUUD

      public static final InchiFlag SLUUD
      Stereo labels for "unknown" and "undefined" are different, 'u' and '?', resp.

    • FixedH

      public static final InchiFlag FixedH
      Include Fixed H layer

    • RecMet

      public static final InchiFlag RecMet
      Include reconnected metals results

    • KET

      public static final InchiFlag KET
      Account for keto-enol tautomerism (experimental)

    • OneFiveT

      public static final InchiFlag OneFiveT
      Account for 1,5-tautomerism (experimental)

    • AuxNone

      public static final InchiFlag AuxNone
      Omit auxiliary information

    • WarnOnEmptyStructure

      public static final InchiFlag WarnOnEmptyStructure
      Warn and produce empty InChI for empty structure NOTE: This option doesn't currently work due to an InChI library bug

    • SaveOpt

      public static final InchiFlag SaveOpt
      Save custom InChI creation options (non-standard InChI)

    • NoWarnings

      public static final InchiFlag NoWarnings
      Suppress all warning messages

    • LooseTSACheck

      public static final InchiFlag LooseTSACheck
      Relax criteria of ambiguous drawing for in-ring tetrahedral stereo

    • Polymers

      public static final InchiFlag Polymers
      Allow processing of polymers (experimental)

    • Polymers105

      public static final InchiFlag Polymers105
      Allow processing of polymers (experimental, legacy mode of v. 1.05)

    • FoldCRU

      public static final InchiFlag FoldCRU
      Remove repeats within constitutional repeating units (CRU/SRU)

    • NoFrameShift

      public static final InchiFlag NoFrameShift
      Disable polymer CRU frame shift

    • NoEdits

      public static final InchiFlag NoEdits
      Disable polymer CRU frame shift and folding

    • NPZz

      public static final InchiFlag NPZz
      Allow non-polymer-related Zz atoms (pseudo element placeholders)

    • SAtZz

      public static final InchiFlag SAtZz
      Allow stereo at atoms connected to Zz

    • SAbs

      public static final InchiFlag SAbs
      Use absolute stereo (this is the default, so this flag is typically redundant)

    • OutErrInChI

      public static final InchiFlag OutErrInChI
      Output an empty InChI ("InChI=1//" or "InChI=1S//") on error

  • Method Details

    • values

      public static InchiFlag[] values()
      Returns an array containing the constants of this enum class, in the order they are declared.
      Returns:
      an array containing the constants of this enum class, in the order they are declared

    • valueOf

      public static InchiFlag valueOf(String name)
      Returns the enum constant of this class with the specified name. The string must match exactly an identifier used to declare an enum constant in this class. (Extraneous whitespace characters are not permitted.)
      Parameters:
      name - the name of the enum constant to be returned.
      Returns:
      the enum constant with the specified name
      Throws:
      IllegalArgumentException - if this enum class has no constant with the specified name
      NullPointerException - if the argument is null

    • toString

      public String toString()
      Overrides:
      toString in class Enum<InchiFlag>

    • getFlagFromName

      public static InchiFlag getFlagFromName(String name)