Files
rdkit/Code/GraphMol/test_data/CDXML/stereo4.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

184 lines
3.8 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="stereo4.cdxml"
BoundingBox="294.59 381.37 387.47 463.64"
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="83"
BoundingBox="0 0 540 720"
HeaderPosition="36"
FooterPosition="36"
PrintTrimMarks="yes"
HeightPages="1"
WidthPages="1"
><fragment
id="65"
BoundingBox="294.59 381.37 387.47 463.64"
Z="61"
><n
id="66"
p="320.82 460.05"
Z="62"
Element="35"
NumHydrogens="0"
NeedsClean="yes"
AS="N"
><t
p="317.49 463.64"
BoundingBox="318.22 456.46 327.37 463.64"
LabelJustification="Left"
LabelAlignment="Left"
><s font="21" size="10" color="0" face="96">Br</s></t></n><n
id="67"
p="320.82 430.05"
Z="63"
Geometry="Tetrahedral"
AS="S"
BondOrdering="72 73 74 0"
/><n
id="68"
p="294.84 415.05"
Z="64"
AS="N"
/><n
id="69"
p="346.80 415.05"
Z="65"
Geometry="Tetrahedral"
AS="S"
BondOrdering="74 75 76 0"
/><n
id="70"
p="372.78 430.05"
Z="66"
Element="7"
NumHydrogens="2"
NeedsClean="yes"
AS="N"
><t
p="369.17 433.64"
BoundingBox="369.93 426.46 387.47 435.94"
LabelJustification="Left"
LabelAlignment="Left"
><s font="21" size="10" color="0" face="96">NH2</s></t></n><n
id="71"
p="346.80 385.05"
Z="67"
Element="8"
NumHydrogens="1"
NeedsClean="yes"
AS="N"
><t
p="342.91 388.73"
BoundingBox="343.30 381.37 357.17 388.94"
LabelJustification="Left"
LabelAlignment="Left"
><s font="21" size="10" color="0" face="96">OH</s></t></n><b
id="72"
Z="68"
B="66"
E="67"
Display="WedgeEnd"
BS="N"
/><b
id="73"
Z="69"
B="67"
E="68"
BS="N"
/><b
id="74"
Z="70"
B="67"
E="69"
BS="N"
/><b
id="75"
Z="71"
B="69"
E="70"
BS="N"
/><b
id="76"
Z="72"
B="69"
E="71"
Display="WedgedHashBegin"
BS="N"
/></fragment></page></CDXML>