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