OE2DMolDisplaySetupΒΆ

This namespace encodes symbolic constants used as bit-masks to indicate which molecule depiction parameters are being created when invoking the OEConfigure2DMolDisplayOptions function.

See also

All

The combination of following constants:

AromaticStyle

Passing this constant to the OEConfigure2DMolDisplayOptions function result in generating the following default interface to configure the aromatic ring style.

Contents of parameter -aromstyle
    Aliases : -astl
    Type : string
    Allow list : false
    Default : Kekule
    Simple : true
    Required : false
    Legal values : Kekule Circle Dash
    Brief : Aromatic ring display style
    Detail

AtomColorStyle

Passing this constant to the OEConfigure2DMolDisplayOptions function result in generating the following default interface to configure the atom color style.

Contents of parameter -atomcolor
    Aliases : -acolor
    Type : string
    Allow list : false
    Default : WhiteCPK
    Simple : true
    Required : false
    Legal values : WhiteCPK BlackCPK WhiteMonochrome BlackMonochrome cow cob bow wob
    Brief : Atom coloring style
    Detail
       cow          - (color on white) same as WhiteCPK
       cob          - (color on black) same as BlackCPK
       bow          - (black on white) same as WhiteMonochrome
       wob          - (white on black) same as BlackMonochrome

AtomPropDisplay

Passing this constant to the OEConfigure2DMolDisplayOptions function result in generating the following default interface to configure the atom property display.

Contents of parameter -atomprop
    Aliases : -aprop
    Type : string
    Allow list : false
    Default : Hidden
    Simple : true
    Required : false
    Legal values : Hidden AtomIdx MapIdx
    Brief : Atom property display
    Detail

AtomStereoStyle

Passing this constant to the OEConfigure2DMolDisplayOptions function result in generating the following default interface to configure the atom stereo display style.

Contents of parameter -atomstereostyle

    Aliases : -atomsstl
    Type : string
    Allow list : false
    Default : AtomStereo|MDLStereoCenter|FancyStyle
    Simple : true
    Required : false
    Brief : Atom stereo display style
    Detail
        Primitive expressions :
        Hidden       - no atom stereo information is displayed
        AtomStereo   - display wedge/hash bonds
        CIPAtomStereo - display S/R CIP stereo labels
        MDLStereoCenter - display ABS/AND/OR stereo labels
        StandardStyle - standard hash/wedge style
        FancyStyle   - fancy hash/wedge style

        Combined expressions :
        Created by combining primitive tokens with |

BondColorStyle

Passing this constant to the OEConfigure2DMolDisplayOptions function result in generating the following default interface to configure the bond color style.

Contents of parameter -bondcolor
    Aliases : -bcolor
    Type : string
    Allow list : false
    Default : ByElement
    Simple : true
    Required : false
    Legal values : ByElement Monochrome
    Brief : Bond coloring style
    Detail

BondPropDisplay

Passing this constant to the OEConfigure2DMolDisplayOptions function result in generating the following default interface to configure the bond property display.

Contents of parameter -bondprop
    Aliases : -bprop
    Type : string
    Allow list : false
    Default : Hidden
    Simple : true
    Required : false
    Legal values : Hidden BondIdx
    Brief : Bond property display
    Detail

BondStereoStyle

Passing this constant to the OEConfigure2DMolDisplayOptions function result in generating the following default interface to configure the bond stereo display style.

Contents of parameter -bondstereostyle
    Aliases : -bondsstl
    Type : string
    Allow list : false
    Default : BondStereo
    Simple : true
    Required : false
    Brief : Bond stereo display style
    Detail
        Primitive expressions :
        Hidden
        BondStereo
        CIPBondStereo

        Combined expressions :
        Created by combining primitive tokens with |

DefaultLineWidth

Passing this constant to the OEConfigure2DMolDisplayOptions function result in generating the following default interface to configure the default bond line width.

Contents of parameter -linewidth
    Aliases : -linew
    Type : int
    Allow list : false
    Default : 2
    Simple : true
    Required : false
    Legal ranges :
        8 to 1
    Brief : Default bond line width

HydrogenStyle

Passing this constant to the OEConfigure2DMolDisplayOptions function result in generating the following default interface to configure the hydrogen display style.

Contents of parameter -hydrstyle
    Aliases : -hstl
    Type : string
    Allow list : false
    Default : ImplicitHetero|ExplicitAll
    Simple : true
    Required : false
    Brief : Hydrogen display style
    Detail
        Primitive expressions :
        Hidden
        ImplicitHetero
        ImplicitTerminal
        ImplicitAll
        ExplicitHetero
        ExplicitTerminal
        ExplicitAll

        Combined expressions :
        Created by combining primitive tokens with |

Scale

Contents of parameter -scale
    Aliases : -s
    Type : float
    Allow list : false
    Default : 0.0
    Simple : true
    Required : false
    Legal ranges :
       500.0 to 0.0
    Brief :  Scaling of the depicted molecule
    Detail
        0.0 value means that the molecule is scaled to
        auto-fit the (width/height) dimensions of the image

SuperAtomStyle

Passing this constant to the OEConfigure2DMolDisplayOptions function result in generating the following default interface to configure the super atom display style.

Contents of parameter -superdisp
Aliases : -super
Type : string
Allow list : false
Default : Off
Simple : true
Required : false
Brief : Super atom display style
Detail
   Primitive expressions :
   Off          -  no super atom detection
   COOH         -  R-C(=O)OH
   COO_         -  R-C(=O)[O-]
   CHO          -  R-C(=O)H
   NC           -  R-C#[NX1]
   CN           -  R-[N+]#[C-]
   N2           -  R=[N+]=[N-]
   N3           -  R-N=[N+]=[N-]
   NCO          -  R-N=C=O
   NO2          -  R-N(=O)(=0) or R-[N+]([O-])(=0)
   CNO          -  R-C#[N+]-[O-]
   ONO          -  R-O-N=0
   SO3H         -  R-S(=O)(=O)(-OH)
   SO3_         -  R-S(=O)(=O)(-[O-])
   PO3H2        -  R-P(=O)(-OH)(-OH)
   CF3          -  R-C(-F)(-F)(-F)
   CCl3         -  R-C(-Cl)(-Cl)(-Cl)
   Me           -  R-CH3
   Et           -  R-CH2-CH3
   Pr           -  R-CH2-CH2-CH3
   Bu           -  R-CH2-CH2-CH2-CH3
   iBu          -  R-CH2-CH(-CH3)(-CH3)
   sBu          -  R-CH(-CH2-CH3)(-CH3)
   tBu          -  R-C(-CH3)(-CH3)(-CH3)
   OMe          -  R-O-CH3
   OEt          -  R-O-CH2-CH3
   OPr          -  R-O-CH2-CH2-CH3
   OBu          -  R-O-CH2-CH2-CH2-CH3
   All          -  Detect all super atoms

   Combined expressions :
   Created by combining primitive tokens with |

TitleLocation

Passing this constant to the OEConfigure2DMolDisplayOptions function result in generating the following default interface to configure the location of the molecule title.

Contents of parameter -titleloc
    Aliases : -tloc
    Type : string
    Allow list : false
    Default : Top
    Simple : true
    Required : false
    Legal values : Hidden Top Bottom
    Brief : Location of the molecule title
    Detail