Package com.actelion.research.util

Class Sketch

java.lang.Object

com.actelion.research.util.Sketch

public class Sketch
extends java.lang.Object

Title: Actelion Java Library

Description:

Copyright: Copyright (c) 2002

Company: Actelion Ltd.

Version:

1.0

Author:

Christian Rufener

Field Summary

Fields

Modifier and Type	Field	Description
static byte	$3D_atom_query
static byte	$3D_basis_objs
static byte	$3D_dihed_chiral
static byte	$3D_exclus_dradius
static byte	$3D_exclus_ignore
static byte	$3D_exclus_radius
static byte	$3D_marker_rf
static byte	$3D_maxval
static byte	$3D_minval
static byte	$3D_name
static byte	$3D_num_basis_objs
static byte	$3D_point_ddist
static byte	$3D_point_dir
static byte	$3D_point_dist
static byte	$3D_tolerance
static byte	$Abbrev_atch
static byte	$Arc_endpts
static byte	$ArrowDir
static byte	$ArrowShaftSp
static byte	$ArrowSize
static byte	$ArrowStyle
static byte	$ArrowType
static byte	$Atom_aamap_num
static byte	$Atom_aamapped
static byte	$Atom_alias
static byte	$Atom_AttachLen
static byte	$Atom_can_reverse
static byte	$Atom_chg
static byte	$Atom_coords
static byte	$Atom_dispflags
static byte	$Atom_DotWidth
static byte	$Atom_exact_change
static byte	$Atom_fixed
static byte	$Atom_h0bit
static byte	$Atom_hpos
static byte	$Atom_hshow
static byte	$Atom_list
static byte	$Atom_margin_width
static byte	$Atom_msdif
static byte	$Atom_npos
static byte	$Atom_number
static byte	$Atom_NumSize
static byte	$Atom_Orig_coords
static byte	$Atom_rad
static byte	$Atom_rbcount
static byte	$Atom_rgroupAtch
static byte	$Atom_rxn_stereo
static byte	$Atom_stereo_care
static byte	$Atom_substcount
static byte	$Atom_symbol
static byte	$Atom_tplatchpt
static byte	$Atom_type
static byte	$Atom_unsat
static byte	$Atom_valence
static byte	$Atom_value
static byte	$Atom_zcoord
static byte	$Begsketch
static byte	$BigMetaData
static byte	$Bond_alt_stereo
static byte	$Bond_atoms
static byte	$Bond_bond_spacing
static byte	$Bond_crossed
static byte	$Bond_dbl_side
static byte	$Bond_dbl_width
static byte	$Bond_hash_spacing
static byte	$Bond_qtopo
static byte	$Bond_rxn_center
static byte	$Bond_stereo_care
static byte	$Bond_stereo_type
static byte	$Bond_topo
static byte	$Bond_type
static byte	$Circ_Arc_Points
static byte	$Comment
static byte	$Crop_coords
static byte	$Endsketch
static byte	$Fill_color
static byte	$Fill_RGB2Color
static byte	$Fill_style
static byte	$Font
static byte	$Is_A_Model
static byte	$Locked
static byte	$MDLEditText
static byte	$MetaData
static byte	$Model_Rotated
static byte	$Mol_type
static byte	$Name
static byte	$Nostruct_label
static byte	$Nostruct_regno
static byte	$Obj
static byte	$Obj_Atom
static byte	$Obj_Bond
static byte	$Obj_Chiral
static byte	$Obj_coords
static byte	$Obj_Mol
static byte	$Parent
static byte	$Pen_color
static byte	$Pen_RGB2Color
static byte	$Pen_style
static byte	$Pen_style_token
static byte	$Pen_width
static byte	$Pen_widthUnit
static byte	$Poly_points
static byte	$Poly_smoothed
static byte	$RGroupNo
static byte	$RLogic
static byte	$Roundrect_curve
static byte	$RxnAtch
static byte	$SGroupAtch
static byte	$SGroupAtchPt
static byte	$SGroupBracketLen
static byte	$SGroupContext
static byte	$SGroupLinkVal
static byte	$SGroupName
static byte	$SGroupNewAtch
static byte	$SGroupType
static byte	$Totobjs
static byte	$Transparent
static byte	$Version
static int	MAXMOLS
static int	MSDIFF_OFFSET
static double	PI

Constructor Summary

Constructors

Constructor	Description
Sketch()

Method Summary

Modifier and Type	Method	Description
static boolean	createMolFromSketchBuffer(StereoMolecule mol, byte[] buffer)
static boolean	createMolFromSketchFile(StereoMolecule mol, java.lang.String szFileName)
static boolean	createReactionFromSketchBuffer(Reaction rxn, byte[] buffer)
static boolean	createReactionFromSketchFile(Reaction rxn, java.lang.String szFileName)
static byte[]	createSketchFromMol(Molecule m)
static byte[]	createSketchFromReaction(Reaction r)
static byte[]	createSketchFromReactionOLd(Reaction rxn)
static boolean	writeMolSketchFile(Molecule mol, java.io.OutputStream os)
static boolean	writeMolSketchFile(Molecule mol, java.lang.String filename)
static boolean	writeReactionSketchFile(Reaction rxn, java.io.OutputStream os)
static boolean	writeReactionSketchFile(Reaction rxn, java.lang.String filename)

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Field Detail

PI

public static final double PI

See Also:

Constant Field Values

MAXMOLS

public static final int MAXMOLS

See Also:

Constant Field Values

$Version

public static final byte $Version

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Constant Field Values

$Totobjs

public static final byte $Totobjs

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Constant Field Values

$Obj

public static final byte $Obj

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Constant Field Values

$Locked

public static final byte $Locked

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Constant Field Values

$Pen_width

public static final byte $Pen_width

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Constant Field Values

$Pen_style

public static final byte $Pen_style

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Constant Field Values

$Pen_color

public static final byte $Pen_color

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Constant Field Values

$Transparent

public static final byte $Transparent

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Constant Field Values

$Fill_style

public static final byte $Fill_style

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Constant Field Values

$Fill_color

public static final byte $Fill_color

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Constant Field Values

$Font

public static final byte $Font

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Constant Field Values

$Parent

public static final byte $Parent

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Constant Field Values

$Obj_coords

public static final byte $Obj_coords

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Constant Field Values

$Crop_coords

public static final byte $Crop_coords

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Constant Field Values

$Roundrect_curve

public static final byte $Roundrect_curve

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Constant Field Values

$Arc_endpts

public static final byte $Arc_endpts

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Constant Field Values

$Poly_points

public static final byte $Poly_points

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Constant Field Values

$Poly_smoothed

public static final byte $Poly_smoothed

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Constant Field Values

$Begsketch

public static final byte $Begsketch

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Constant Field Values

$Endsketch

public static final byte $Endsketch

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Constant Field Values

$MDLEditText

public static final byte $MDLEditText

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Constant Field Values

$Atom_coords

public static final byte $Atom_coords

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Constant Field Values

$Atom_type

public static final byte $Atom_type

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Constant Field Values

$Atom_list

public static final byte $Atom_list

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Constant Field Values

$Atom_alias

public static final byte $Atom_alias

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Constant Field Values

$Atom_number

public static final byte $Atom_number

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Constant Field Values

$Atom_chg

public static final byte $Atom_chg

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Constant Field Values

$Atom_rad

public static final byte $Atom_rad

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Constant Field Values

$Atom_msdif

public static final byte $Atom_msdif

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Constant Field Values

$Atom_valence

public static final byte $Atom_valence

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Constant Field Values

$Atom_rbcount

public static final byte $Atom_rbcount

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Constant Field Values

$Atom_substcount

public static final byte $Atom_substcount

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Constant Field Values

$Atom_stereo_care

public static final byte $Atom_stereo_care

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Constant Field Values

$Atom_h0bit

public static final byte $Atom_h0bit

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Constant Field Values

$Atom_unsat

public static final byte $Atom_unsat

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Constant Field Values

$Atom_value

public static final byte $Atom_value

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Constant Field Values

$Atom_dispflags

public static final byte $Atom_dispflags

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Constant Field Values

$Atom_hpos

public static final byte $Atom_hpos

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Constant Field Values

$Bond_atoms

public static final byte $Bond_atoms

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Constant Field Values

$Bond_type

public static final byte $Bond_type

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Constant Field Values

$Bond_stereo_type

public static final byte $Bond_stereo_type

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Constant Field Values

$Bond_topo

public static final byte $Bond_topo

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Constant Field Values

$Bond_qtopo

public static final byte $Bond_qtopo

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Constant Field Values

$Bond_rxn_center

public static final byte $Bond_rxn_center

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Constant Field Values

$Bond_stereo_care

public static final byte $Bond_stereo_care

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Constant Field Values

$Bond_dbl_side

public static final byte $Bond_dbl_side

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Constant Field Values

$Bond_dbl_width

public static final byte $Bond_dbl_width

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Constant Field Values

$RxnAtch

public static final byte $RxnAtch

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Constant Field Values

$RGroupNo

public static final byte $RGroupNo

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Constant Field Values

$RLogic

public static final byte $RLogic

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Constant Field Values

$SGroupAtch

public static final byte $SGroupAtch

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Constant Field Values

$SGroupName

public static final byte $SGroupName

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Constant Field Values

$Atom_rgroupAtch

public static final byte $Atom_rgroupAtch

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Constant Field Values

$SGroupType

public static final byte $SGroupType

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Constant Field Values

$SGroupLinkVal

public static final byte $SGroupLinkVal

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Constant Field Values

$ArrowDir

public static final byte $ArrowDir

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Constant Field Values

$ArrowStyle

public static final byte $ArrowStyle

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Constant Field Values

$MetaData

public static final byte $MetaData

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Constant Field Values

$Mol_type

public static final byte $Mol_type

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Constant Field Values

$Abbrev_atch

public static final byte $Abbrev_atch

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Constant Field Values

$SGroupAtchPt

public static final byte $SGroupAtchPt

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Constant Field Values

$Atom_npos

public static final byte $Atom_npos

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Constant Field Values

$Atom_aamapped

public static final byte $Atom_aamapped

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Constant Field Values

$Name

public static final byte $Name

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Constant Field Values

$Comment

public static final byte $Comment

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Constant Field Values

$Atom_fixed

public static final byte $Atom_fixed

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Constant Field Values

$3D_num_basis_objs

public static final byte $3D_num_basis_objs

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Constant Field Values

$3D_basis_objs

public static final byte $3D_basis_objs

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Constant Field Values

$3D_name

public static final byte $3D_name

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Constant Field Values

$3D_minval

public static final byte $3D_minval

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Constant Field Values

$3D_maxval

public static final byte $3D_maxval

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Constant Field Values

$3D_tolerance

public static final byte $3D_tolerance

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Constant Field Values

$3D_point_dist

public static final byte $3D_point_dist

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Constant Field Values

$3D_dihed_chiral

public static final byte $3D_dihed_chiral

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Constant Field Values

$3D_exclus_radius

public static final byte $3D_exclus_radius

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Constant Field Values

$3D_point_dir

public static final byte $3D_point_dir

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Constant Field Values

$3D_atom_query

public static final byte $3D_atom_query

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Constant Field Values

$Atom_zcoord

public static final byte $Atom_zcoord

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Constant Field Values

$Atom_exact_change

public static final byte $Atom_exact_change

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Constant Field Values

$Atom_rxn_stereo

public static final byte $Atom_rxn_stereo

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Constant Field Values

$Bond_crossed

public static final byte $Bond_crossed

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Constant Field Values

$Bond_alt_stereo

public static final byte $Bond_alt_stereo

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Constant Field Values

$3D_exclus_ignore

public static final byte $3D_exclus_ignore

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Constant Field Values

$Pen_style_token

public static final byte $Pen_style_token

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Constant Field Values

$BigMetaData

public static final byte $BigMetaData

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Constant Field Values

$Pen_RGB2Color

public static final byte $Pen_RGB2Color

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Constant Field Values

$Fill_RGB2Color

public static final byte $Fill_RGB2Color

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Constant Field Values

$Atom_tplatchpt

public static final byte $Atom_tplatchpt

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Constant Field Values

$Is_A_Model

public static final byte $Is_A_Model

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Constant Field Values

$Atom_aamap_num

public static final byte $Atom_aamap_num

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Constant Field Values

$Atom_hshow

public static final byte $Atom_hshow

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Constant Field Values

$SGroupNewAtch

public static final byte $SGroupNewAtch

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Constant Field Values

$SGroupContext

public static final byte $SGroupContext

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Constant Field Values

$Nostruct_label

public static final byte $Nostruct_label

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Constant Field Values

$Nostruct_regno

public static final byte $Nostruct_regno

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Constant Field Values

$Circ_Arc_Points

public static final byte $Circ_Arc_Points

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Constant Field Values

$Bond_hash_spacing

public static final byte $Bond_hash_spacing

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Constant Field Values

$Bond_bond_spacing

public static final byte $Bond_bond_spacing

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Constant Field Values

$Atom_margin_width

public static final byte $Atom_margin_width

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Constant Field Values

$ArrowType

public static final byte $ArrowType

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Constant Field Values

$Atom_Orig_coords

public static final byte $Atom_Orig_coords

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Constant Field Values

$Atom_AttachLen

public static final byte $Atom_AttachLen

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Constant Field Values

$Atom_DotWidth

public static final byte $Atom_DotWidth

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Constant Field Values

$SGroupBracketLen

public static final byte $SGroupBracketLen

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Constant Field Values

$3D_marker_rf

public static final byte $3D_marker_rf

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Constant Field Values

$Model_Rotated

public static final byte $Model_Rotated

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Constant Field Values

$ArrowSize

public static final byte $ArrowSize

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Constant Field Values

$ArrowShaftSp

public static final byte $ArrowShaftSp

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Constant Field Values

$Pen_widthUnit

public static final byte $Pen_widthUnit

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Constant Field Values

$Atom_symbol

public static final byte $Atom_symbol

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Constant Field Values

$Atom_NumSize

public static final byte $Atom_NumSize

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Constant Field Values

$3D_exclus_dradius

public static final byte $3D_exclus_dradius

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Constant Field Values

$Atom_can_reverse

public static final byte $Atom_can_reverse

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Constant Field Values

$3D_point_ddist

public static final byte $3D_point_ddist

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Constant Field Values

$Obj_Mol

public static final byte $Obj_Mol

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Constant Field Values

$Obj_Chiral

public static final byte $Obj_Chiral

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Constant Field Values

$Obj_Bond

public static final byte $Obj_Bond

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Constant Field Values

$Obj_Atom

public static final byte $Obj_Atom

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Constant Field Values

MSDIFF_OFFSET

public static final int MSDIFF_OFFSET

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Constant Field Values

Constructor Detail

Sketch

public Sketch()

Method Detail

createMolFromSketchFile

public static boolean createMolFromSketchFile(StereoMolecule mol,
                                              java.lang.String szFileName)
                                       throws java.io.IOException

Throws:

java.io.IOException

createMolFromSketchBuffer

public static boolean createMolFromSketchBuffer(StereoMolecule mol,
                                                byte[] buffer)
                                         throws java.io.IOException

Throws:

java.io.IOException

writeMolSketchFile

public static boolean writeMolSketchFile(Molecule mol,
                                         java.lang.String filename)
                                  throws java.io.IOException

Throws:

java.io.IOException

writeMolSketchFile

public static boolean writeMolSketchFile(Molecule mol,
                                         java.io.OutputStream os)
                                  throws java.io.IOException

Throws:

java.io.IOException

createReactionFromSketchFile

public static boolean createReactionFromSketchFile(Reaction rxn,
                                                   java.lang.String szFileName)
                                            throws java.io.IOException

Throws:

java.io.IOException

createReactionFromSketchBuffer

public static boolean createReactionFromSketchBuffer(Reaction rxn,
                                                     byte[] buffer)
                                              throws java.io.IOException

Throws:

java.io.IOException

writeReactionSketchFile

public static boolean writeReactionSketchFile(Reaction rxn,
                                              java.lang.String filename)
                                       throws java.io.IOException

Throws:

java.io.IOException

writeReactionSketchFile

public static boolean writeReactionSketchFile(Reaction rxn,
                                              java.io.OutputStream os)
                                       throws java.io.IOException

Throws:

java.io.IOException

createSketchFromMol

public static byte[] createSketchFromMol(Molecule m)

createSketchFromReaction

public static byte[] createSketchFromReaction(Reaction r)
                                       throws java.io.IOException

Throws:

java.io.IOException

createSketchFromReactionOLd

public static byte[] createSketchFromReactionOLd(Reaction rxn)
                                          throws java.io.IOException

Throws:

java.io.IOException