Files
rdkit/Code/GraphMol/FileParsers/test_data/Issue3514824.cdxml
Brian Kelley 58c21baeba ChemDraw Document and read/write support for the RDKit (#8620)
* ChemDraw Document and read/write support for the RDKit

* Add missing test file

* Rev chemdraw version

* Rev chemdraw version

* Rev chemdraw version for g++11

* Update CMakeLists.txt

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* Build chemdraw from an external CMake file

* Remove unused platform bigendian check

* Revert changes to constants, remove unused ones

* Keep the original constant names

* Remove __main__ section

* Use as much of the ChemDraw CMakeList as possible

* Skip installing expat

* Rev chemdraw version to fix windows issue

* Don't install expat, set the appropriate CHEMDRAW_BUILD definition

* resolve windows builds

* Fix minimal lib builds

* Move ChemDraw document to private header

* Move utility functions to ChemDraw namespace

* Move ChemDraw to v2 unique ptr api namespace

* Make class enum

* Switch to camelCase

* Response to review

* Move ChemDrawToDocument to ChemDraw namespace

* Update External/ChemDraw/Wrap/rdChemDraw.cpp

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* Fix typo

* Update External/ChemDraw/Wrap/rdChemDraw.cpp

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* Add better documentation

* Rev chemdraw version

---------

Co-authored-by: Brian Kelley <bkelley@glysade.com>
Co-authored-by: Greg Landrum <greg.landrum@gmail.com>
2025-07-04 06:36:10 +02:00

544 lines
8.2 KiB
XML

<?xml version="1.0" encoding="UTF-8" ?>
<!DOCTYPE CDXML SYSTEM "https://static.chemistry.revvitycloud.com/cdxml/CDXML.dtd" >
<CDXML
CreationProgram="ChemDraw 23.1.2.7"
Name="Issue3514824.cdxml"
BoundingBox="150.67 135.89 281.33 302.11"
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="58"
LabelSize="10"
LabelFace="96"
CaptionFont="58"
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="00030000004800480000000002DE0240FFEEFFEE030602520367052803FC00020000004800480000000002DE0240000100000064000000010001010100000001270F000100010000000000000000000000000002001901900000000000400000000000000000000100000000000000000000000000000000"
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="(#)"
MonomerRenderingStyle="graphic"
><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"/>
<font id="58" charset="x-mac-roman" name="Arial"/>
</fonttable><page
id="62"
BoundingBox="0 0 540 720"
HeaderPosition="36"
FooterPosition="36"
PrintTrimMarks="yes"
HeightPages="1"
WidthPages="1"
><fragment
id="1"
BoundingBox="150.67 135.89 281.33 302.11"
Z="1"
><n
id="2"
p="280.97 164.48"
xyz="280.97 164.48 35.04"
Z="2"
AS="N"
AtomID="1"
/><n
id="3"
p="238.60 157.49"
xyz="238.60 157.49 34.57"
Z="3"
Geometry="Tetrahedral"
AS="R"
BondOrdering="30 31 32 0"
AtomID="2"
/><n
id="4"
p="271.51 186"
xyz="271.51 186 45.95"
Z="4"
AS="N"
AtomID="3"
/><n
id="5"
p="237.16 213.28"
xyz="237.16 213.28 66.05"
Z="5"
Geometry="Tetrahedral"
AS="S"
BondOrdering="35 34 37 36"
AtomID="4"
/><n
id="6"
p="243.15 183.94"
xyz="243.15 183.94 53.21"
Z="6"
Geometry="Tetrahedral"
AS="S"
BondOrdering="30 33 38 35"
AtomID="5"
/><n
id="7"
p="210.74 183.32"
Z="7"
Warning="This atom is very close to another atom or bond."
Geometry="Tetrahedral"
AS="R"
BondOrdering="40 39 41 0"
AtomID="6"
/><n
id="8"
p="219.84 246.72"
xyz="219.84 246.72 40.79"
Z="8"
Geometry="Tetrahedral"
AS="S"
BondOrdering="42 43 0 44"
AtomID="7"
/><n
id="9"
p="228.26 256.57"
xyz="228.26 256.57 68.02"
Z="9"
Geometry="Tetrahedral"
AS="R"
BondOrdering="42 45 46 0"
AtomID="8"
/><n
id="10"
p="159.93 255.31"
xyz="159.93 255.31 99.52"
Z="10"
AS="N"
AtomID="9"
/><n
id="11"
p="190.04 201.50"
xyz="190.04 201.50 17.50"
Z="11"
Geometry="Tetrahedral"
AS="S"
BondOrdering="40 50 49 0"
AtomID="10"
/><n
id="12"
p="194.35 223.04"
xyz="194.35 223.04 95.61"
Z="12"
Warning="This atom is very close to another atom or bond."
AS="N"
AtomID="11"
/><n
id="13"
p="190.54 182.36"
xyz="190.54 182.36 39.49"
Z="13"
AS="N"
AtomID="12"
/><n
id="14"
p="174 301.78"
xyz="174 301.78 98.52"
Z="14"
AS="N"
AtomID="13"
/><n
id="15"
p="197.91 295.87"
xyz="197.91 295.87 80.94"
Z="15"
AS="N"
AtomID="14"
/><n
id="16"
p="181.87 246.07"
xyz="181.87 246.07 80.99"
Z="16"
Geometry="Tetrahedral"
AS="R"
BondOrdering="48 51 57 58"
AtomID="15"
/><n
id="17"
p="220.33 190.27"
xyz="220.33 190.27 36.77"
Z="17"
Warning="This atom is very close to another atom or bond."
Geometry="Tetrahedral"
AS="R"
BondOrdering="38 53 0 59"
AtomID="16"
/><n
id="18"
p="193.21 232.94"
xyz="193.21 232.94 29.75"
Z="18"
Warning="This atom is very close to another atom or bond."
Geometry="Tetrahedral"
AS="R"
BondOrdering="43 49 60 0"
AtomID="17"
/><n
id="19"
p="173.24 240.95"
xyz="173.24 240.95 51.61"
Z="19"
AS="N"
AtomID="18"
/><n
id="20"
p="204.16 266.21"
xyz="204.16 266.21 82.72"
Z="20"
Geometry="Tetrahedral"
AS="S"
BondOrdering="45 56 58 0"
AtomID="19"
/><n
id="21"
p="151.02 283.25"
xyz="151.02 283.25 94.20"
Z="21"
AS="N"
AtomID="20"
/><n
id="22"
p="230.30 200.10"
xyz="230.30 200.10 8.52"
Z="22"
AS="N"
AtomID="21"
/><n
id="23"
p="213.55 207.01"
xyz="213.55 207.01 81.83"
Z="23"
Element="8"
NumHydrogens="0"
NeedsClean="yes"
AS="N"
AtomID="22"
><t
p="205.45 214.68"
BoundingBox="206.26 199.33 220.83 215.12"
LabelJustification="Left"
><s font="21" size="20.8" color="0" face="96">O</s></t></n><n
id="24"
p="225.37 157.51"
xyz="225.37 157.51 6.89"
Z="24"
Element="8"
NumHydrogens="0"
NeedsClean="yes"
AS="N"
AtomID="23"
><t
p="217.27 165.19"
BoundingBox="218.08 149.84 232.65 165.63"
LabelJustification="Left"
><s font="21" size="20.8" color="0" face="96">O</s></t></n><n
id="25"
p="263.08 143.57"
xyz="263.08 143.57 33.41"
Z="25"
Element="8"
NumHydrogens="0"
NeedsClean="yes"
AS="N"
AtomID="24"
><t
p="254.98 151.24"
BoundingBox="255.79 135.89 270.36 151.68"
LabelJustification="Left"
><s font="21" size="20.8" color="0" face="96">O</s></t></n><n
id="26"
p="241.94 230.73"
xyz="241.94 230.73 43.38"
Z="26"
Element="8"
NumHydrogens="0"
NeedsClean="yes"
AS="N"
AtomID="25"
><t
p="233.83 238.41"
BoundingBox="234.65 223.06 249.21 238.84"
LabelJustification="Left"
><s font="21" size="20.8" color="0" face="96">O</s></t></n><n
id="27"
p="244.40 235.95"
xyz="244.40 235.95 81.35"
Z="27"
Element="8"
NumHydrogens="0"
NeedsClean="yes"
AS="N"
AtomID="26"
><t
p="236.30 243.62"
BoundingBox="237.12 228.27 251.68 244.06"
LabelJustification="Left"
><s font="21" size="20.8" color="0" face="96">O</s></t></n><b
id="28"
Z="28"
B="2"
E="4"
Order="2"
BS="N"
BondCircularOrdering="0 29 33 0"
/><b
id="29"
Z="29"
B="2"
E="25"
BS="N"
/><b
id="30"
Z="30"
B="3"
E="6"
BS="N"
/><b
id="31"
Z="31"
B="3"
E="24"
BS="N"
/><b
id="32"
Z="32"
B="3"
E="25"
BS="N"
/><b
id="33"
Z="33"
B="4"
E="6"
BS="N"
/><b
id="34"
Z="34"
B="5"
E="23"
BS="N"
/><b
id="35"
Z="35"
B="5"
E="6"
BS="N"
/><b
id="36"
Z="36"
B="5"
E="26"
BS="N"
/><b
id="37"
Z="37"
B="5"
E="27"
BS="N"
/><b
id="38"
Z="38"
B="6"
E="17"
BS="N"
CrossingBonds="39"
/><b
id="39"
Z="39"
B="7"
E="22"
BS="N"
CrossingBonds="38 53"
/><b
id="40"
Z="40"
B="7"
E="11"
BS="N"
CrossingBonds="53"
/><b
id="41"
Z="41"
B="7"
E="24"
BS="N"
/><b
id="42"
Z="42"
B="8"
E="9"
BS="N"
/><b
id="43"
Z="43"
B="8"
E="18"
BS="N"
/><b
id="44"
Z="44"
B="8"
E="26"
BS="N"
/><b
id="45"
Z="45"
B="9"
E="20"
BS="N"
/><b
id="46"
Z="46"
B="9"
E="27"
BS="N"
/><b
id="47"
Z="47"
B="10"
E="21"
BS="N"
/><b
id="48"
Z="48"
B="10"
E="16"
BS="N"
/><b
id="49"
Z="49"
B="11"
E="18"
BS="N"
CrossingBonds="51 52"
/><b
id="50"
Z="50"
B="11"
E="13"
BS="N"
/><b
id="51"
Z="51"
B="12"
E="16"
BS="N"
CrossingBonds="49 60"
/><b
id="52"
Z="52"
B="12"
E="23"
BS="N"
CrossingBonds="49"
/><b
id="53"
Z="53"
B="13"
E="17"
BS="N"
CrossingBonds="39 40"
/><b
id="54"
Z="54"
B="14"
E="21"
BS="N"
/><b
id="55"
Z="55"
B="14"
E="15"
BS="N"
/><b
id="56"
Z="56"
B="15"
E="20"
BS="N"
/><b
id="57"
Z="57"
B="16"
E="19"
BS="N"
/><b
id="58"
Z="58"
B="16"
E="20"
BS="N"
/><b
id="59"
Z="59"
B="17"
E="22"
BS="N"
/><b
id="60"
Z="60"
B="18"
E="19"
BS="N"
CrossingBonds="51"
/></fragment></page></CDXML>