Files
rdkit/Code/GraphMol/test_data/CDXML/stereo3.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="stereo3.cdxml"
BoundingBox="176.65 371.37 269.53 453.92"
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="66"
BoundingBox="0 0 540 720"
HeaderPosition="36"
FooterPosition="36"
PrintTrimMarks="yes"
HeightPages="1"
WidthPages="1"
><fragment
id="47"
BoundingBox="176.65 371.37 269.53 453.92"
Z="1"
><n
id="7"
p="202.88 450.05"
Z="8"
Element="17"
NumHydrogens="0"
NeedsClean="yes"
AS="N"
><t
p="199.27 453.73"
BoundingBox="199.71 446.37 208.04 453.92"
LabelJustification="Left"
LabelAlignment="Left"
><s font="21" size="10" color="0" face="96">Cl</s></t></n><n
id="8"
p="202.88 420.05"
Z="9"
Geometry="Tetrahedral"
AS="R"
BondOrdering="31 32 0 33"
/><n
id="9"
p="176.90 405.05"
Z="10"
AS="N"
/><n
id="10"
p="228.86 405.05"
Z="11"
Geometry="Tetrahedral"
AS="R"
BondOrdering="33 34 0 35"
/><n
id="11"
p="254.84 420.05"
Z="12"
Element="7"
NumHydrogens="2"
NeedsClean="yes"
AS="N"
><t
p="251.23 423.64"
BoundingBox="251.99 416.46 269.53 425.94"
LabelJustification="Left"
LabelAlignment="Left"
><s font="21" size="10" color="0" face="96">NH2</s></t></n><n
id="12"
p="228.86 375.05"
Z="13"
Element="8"
NumHydrogens="1"
NeedsClean="yes"
AS="N"
><t
p="224.97 378.73"
BoundingBox="225.36 371.37 239.23 378.94"
LabelJustification="Left"
LabelAlignment="Left"
><s font="21" size="10" color="0" face="96">OH</s></t></n><b
id="31"
Z="31"
B="7"
E="8"
Display="WedgedHashEnd"
BS="N"
/><b
id="32"
Z="32"
B="8"
E="9"
BS="N"
/><b
id="33"
Z="33"
B="8"
E="10"
BS="N"
/><b
id="34"
Z="34"
B="10"
E="11"
BS="N"
/><b
id="35"
Z="35"
B="10"
E="12"
Display="WedgeBegin"
BS="N"
/></fragment></page></CDXML>