Files
rdkit/Code/GraphMol/test_data/CDXML/github7501-dative.cdxml
Brian Kelley b1b7fb1892 Fixes #7501 dative bonds in cdxml (#7757)
* Fix datative bonds in CDXML

* Finalize test

* Don't sanitize, use normal smiles
2024-08-28 05:59:43 +02:00

257 lines
4.5 KiB
XML

<?xml version="1.0" encoding="UTF-8" ?>
<!DOCTYPE CDXML SYSTEM "http://www.cambridgesoft.com/xml/cdxml.dtd" >
<CDXML
CreationProgram="ChemDraw 22.2.0.3300"
Name="dative_bond_parsing_issue.cdmxl.cdxml"
BoundingBox="242.88 187.37 297.19 243.37"
WindowPosition="0 0"
WindowSize="1073741824 1073741824"
WindowIsZoomed="yes"
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="3"
LabelSize="10"
LabelFace="96"
CaptionFont="3"
CaptionSize="10"
HashSpacing="2.50"
MarginWidth="1.60"
LineWidth="0.60"
BoldWidth="2"
BondLength="14.40"
BondSpacing="18"
ChainAngle="120"
LabelJustification="Auto"
CaptionJustification="Left"
AminoAcidTermini="HOH"
ShowSequenceTermini="yes"
ShowSequenceBonds="yes"
ShowSequenceUnlinkedBranches="no"
ResidueWrapCount="40"
ResidueBlockCount="10"
PrintMargins="36 36 36 36"
MacPrintInfo="0003000001200120000000000B6608A0FF84FF880BE309180367052703FC0002000001200120000000000B6608A0000100000064000000010001010100000001270F000100010000000000000000000000000002001901900000000000600000000000000000000100000000000000000000000000000000"
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: "
ChemPropCLogP="CLogP: "
ChemPropCMR="CMR: "
ChemPropLogS="LogS: "
ChemPropPKa="pKa: "
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="3" charset="iso-8859-1" name="Arial"/>
</fonttable><page
id="74"
BoundingBox="0 0 540 719.75"
HeaderPosition="36"
FooterPosition="36"
PrintTrimMarks="yes"
HeightPages="1"
WidthPages="1"
><fragment
id="1"
BoundingBox="242.88 187.37 297.19 243.37"
Z="3"
><n
id="2"
p="270.03 196.33"
Z="4"
AS="N"
/><n
id="12"
p="270.03 213.73"
Z="11"
Element="76"
NumHydrogens="0"
NeedsClean="yes"
AS="N"
><t
p="270.03 217.63"
BoundingBox="263.64 209.17 276.42 217.73"
LabelJustification="Center"
Justification="Center"
LabelAlignment="Center"
><s font="3" size="10" color="0" face="96">Os</s></t></n><n
id="13"
p="286.58 208.36"
Z="12"
Element="7"
NumHydrogens="1"
NeedsClean="yes"
AS="N"
><t
p="282.97 203.91"
BoundingBox="282.97 195.57 290.19 212.26"
LabelJustification="Left"
LabelAlignment="Above"
LineStarts="2 4"
><s font="3" size="10" color="0" face="96">NH</s></t></n><n
id="14"
p="253.48 208.36"
Z="13"
AS="N"
/><n
id="15"
p="270.03 231.13"
Z="14"
Element="7"
NumHydrogens="1"
NeedsClean="yes"
AS="N"
><t
p="266.42 235.03"
BoundingBox="266.42 226.69 273.64 243.37"
LabelJustification="Left"
LabelAlignment="Below"
LineStarts="2 3"
><s font="3" size="10" color="0" face="96">NH</s></t></n><n
id="18"
p="296.81 222.43"
Z="17"
AS="N"
/><n
id="23"
p="286.58 236.51"
Z="22"
AS="N"
/><n
id="24"
p="253.48 236.51"
Z="23"
AS="N"
/><n
id="25"
p="243.26 222.43"
Z="24"
AS="N"
/><n
id="65"
p="254.96 187.63"
Z="64"
AS="N"
/><n
id="71"
p="285.10 187.63"
Z="70"
AS="N"
/><b
id="36"
Z="35"
B="2"
E="12"
Order="dative"
BS="N"
/><b
id="37"
Z="36"
B="13"
E="12"
Order="dative"
BS="N"
/><b
id="38"
Z="37"
B="14"
E="12"
Order="dative"
BS="N"
/><b
id="39"
Z="38"
B="15"
E="12"
Order="dative"
BS="N"
/><b
id="42"
Z="41"
B="13"
E="18"
Order="2"
BS="N"
BondCircularOrdering="0 37 48 0"
/><b
id="48"
Z="47"
B="18"
E="23"
BS="N"
/><b
id="49"
Z="48"
B="23"
E="15"
BS="N"
/><b
id="50"
Z="49"
B="15"
E="24"
BS="N"
/><b
id="51"
Z="50"
B="24"
E="25"
BS="N"
/><b
id="52"
Z="51"
B="25"
E="14"
BS="N"
/><b
id="66"
Z="65"
B="2"
E="65"
BS="N"
/><b
id="72"
Z="71"
B="2"
E="71"
BS="N"
/></fragment></page></CDXML>