Files
rdkit/Code/GraphMol/test_data/CDXML/stereo1.cdxml
Greg Landrum fcfbb7b083 Fix a couple CDXML issues (#6463)
* Scale bonds, make the Wedge detection cleaner, add more tests

* Readd comment

* Use document bond length

* Adds roundtrip test through a molblock

* a bit of cleanup

* change expected results for a bogus structure
add a non-ambiguous version of it

* fixes #6462

* document incompatibility

---------

Co-authored-by: Brian Kelley <bkelley@relaytx.com>
2023-06-15 05:05:33 +02:00

237 lines
5.2 KiB
XML

<?xml version="1.0" encoding="UTF-8" ?>
<!DOCTYPE CDXML SYSTEM "http://www.cambridgesoft.com/xml/cdxml.dtd" >
<CDXML
CreationProgram="ChemDraw 21.0.0.28"
Name="stereo1.cdxml"
BoundingBox="169 253.99 276.27 358.86"
WindowPosition="0 0"
WindowSize="0 0"
FractionalWidths="yes"
InterpretChemically="yes"
ShowAtomQuery="yes"
ShowAtomStereo="no"
ShowAtomEnhancedStereo="yes"
ShowAtomNumber="no"
ShowResidueID="no"
ShowBondQuery="yes"
ShowBondRxn="yes"
ShowBondStereo="no"
ShowTerminalCarbonLabels="no"
ShowNonTerminalCarbonLabels="no"
HideImplicitHydrogens="no"
LabelFont="21"
LabelSize="10"
LabelFace="96"
CaptionFont="21"
CaptionSize="12"
HashSpacing="2.70"
MarginWidth="2"
LineWidth="1"
BoldWidth="4"
BondLength="30"
BondSpacing="12"
ChainAngle="120"
LabelJustification="Auto"
CaptionJustification="Left"
AminoAcidTermini="HOH"
ShowSequenceTermini="yes"
ShowSequenceBonds="yes"
ShowSequenceUnlinkedBranches="no"
ResidueWrapCount="40"
ResidueBlockCount="10"
ResidueZigZag="yes"
NumberResidueBlocks="no"
PrintMargins="36 36 36 36"
MacPrintInfo="0003000000480048000000000300024CFFF4FFF4030C02580367052803FC0002000000480048000000000300024C000100000064000000010001010100000001270F000100010000000000000000000000000002001901900000000000400000000000000000000100000000000000000000000000000000"
ChemPropName=""
ChemPropFormula="Chemical Formula: "
ChemPropExactMass="Exact Mass: "
ChemPropMolWt="Molecular Weight: "
ChemPropMOverZ="m/z: "
ChemPropAnalysis="Elemental Analysis: "
ChemPropBoilingPt="Boiling Point: "
ChemPropMeltingPt="Melting Point: "
ChemPropCritTemp="Critical Temp: "
ChemPropCritPres="Critical Pres: "
ChemPropCritVol="Critical Vol: "
ChemPropGibbs="Gibbs Energy: "
ChemPropLogP="Log P: "
ChemPropMR="MR: "
ChemPropHenry="Henry&apos;s Law: "
ChemPropEForm="Heat of Form: "
ChemProptPSA="tPSA: "
ChemPropID=""
ChemPropFragmentLabel=""
color="0"
bgcolor="1"
RxnAutonumberStart="1"
RxnAutonumberConditions="no"
RxnAutonumberStyle="Roman"
RxnAutonumberFormat="(#)"
><colortable>
<color r="1" g="1" b="1"/>
<color r="0" g="0" b="0"/>
<color r="1" g="0" b="0"/>
<color r="1" g="1" b="0"/>
<color r="0" g="1" b="0"/>
<color r="0" g="1" b="1"/>
<color r="0" g="0" b="1"/>
<color r="1" g="0" b="1"/>
</colortable><fonttable>
<font id="21" charset="x-mac-roman" name="Helvetica"/>
</fonttable><page
id="80"
BoundingBox="0 0 540 720"
HeaderPosition="36"
FooterPosition="36"
PrintTrimMarks="yes"
HeightPages="1"
WidthPages="1"
><fragment
id="47"
BoundingBox="169 253.99 276.27 358.86"
Z="1"
><n
id="1"
p="202.88 345.05"
Z="2"
ShowAtomNumber="yes"
Element="53"
NumHydrogens="0"
NeedsClean="yes"
AS="N"
AtomNumber="1"
><t
p="201.49 348.64"
BoundingBox="202.47 341.46 203.45 348.64"
LabelJustification="Left"
><s font="21" size="10" color="0" face="96">I</s></t><objecttag
TagType="Unknown"
Name="number"
><t
p="201.28 358.86"
BoundingBox="201.99 353.64 203.93 358.86"
CaptionLineHeight="variable"
><s font="21" size="7.5" color="0">1</s></t></objecttag></n><n
id="2"
p="202.88 315.05"
Z="3"
ShowAtomNumber="yes"
Geometry="Tetrahedral"
AS="S"
BondOrdering="26 27 28 0"
AtomNumber="2"
><objecttag
TagType="Unknown"
Name="number"
><t
p="200.81 307.88"
BoundingBox="201.04 302.62 204.67 307.88"
CaptionLineHeight="variable"
><s font="21" size="7.5" color="0">2</s></t></objecttag></n><n
id="3"
p="176.90 300.05"
Z="4"
ShowAtomNumber="yes"
AS="N"
AtomNumber="3"
><objecttag
TagType="Unknown"
Name="number"
><t
p="168.82 297.28"
BoundingBox="169 292.03 172.66 297.42"
CaptionLineHeight="variable"
><s font="21" size="7.5" color="0">3</s></t></objecttag></n><n
id="4"
p="228.86 300.05"
Z="5"
ShowAtomNumber="yes"
Geometry="Tetrahedral"
AS="S"
BondOrdering="28 29 30 0"
AtomNumber="4"
><objecttag
TagType="Unknown"
Name="number"
><t
p="226.83 310.31"
BoundingBox="227.02 305.05 230.75 310.31"
CaptionLineHeight="variable"
><s font="21" size="7.5" color="0">4</s></t></objecttag></n><n
id="5"
p="254.84 315.05"
Z="6"
ShowAtomNumber="yes"
Element="7"
NumHydrogens="2"
NeedsClean="yes"
AS="N"
AtomNumber="5"
><t
p="251.23 318.64"
BoundingBox="251.99 311.46 269.53 320.94"
LabelJustification="Left"
LabelAlignment="Left"
><s font="21" size="10" color="0" face="96">NH2</s></t><objecttag
TagType="Unknown"
Name="number"
><t
p="272.41 324.38"
BoundingBox="272.65 319.22 276.27 324.51"
CaptionLineHeight="variable"
><s font="21" size="7.5" color="0">5</s></t></objecttag></n><n
id="6"
p="228.86 270.05"
Z="7"
ShowAtomNumber="yes"
Element="8"
NumHydrogens="1"
NeedsClean="yes"
AS="N"
AtomNumber="6"
><t
p="224.97 273.73"
BoundingBox="225.36 266.37 239.23 273.94"
LabelJustification="Left"
LabelAlignment="Left"
><s font="21" size="10" color="0" face="96">OH</s></t><objecttag
TagType="Unknown"
Name="number"
><t
p="230.21 259.25"
BoundingBox="230.50 253.99 234.09 259.39"
CaptionLineHeight="variable"
><s font="21" size="7.5" color="0">6</s></t></objecttag></n><b
id="26"
Z="26"
B="1"
E="2"
Display="WedgeEnd"
BS="N"
/><b
id="27"
Z="27"
B="2"
E="3"
BS="N"
/><b
id="28"
Z="28"
B="2"
E="4"
BS="N"
/><b
id="29"
Z="29"
B="4"
E="5"
BS="N"
/><b
id="30"
Z="30"
B="4"
E="6"
Display="WedgedHashBegin"
BS="N"
/></fragment></page></CDXML>