Files
rdkit/External/ChemDraw/test_data/geometry-tetrahedral-2.cdxml
Brian Kelley f8fde2f7d8 ChemDraw Document and read/write support for the RDKit (#8539)
* 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

---------

Co-authored-by: Brian Kelley <bkelley@glysade.com>
Co-authored-by: Greg Landrum <greg.landrum@gmail.com>
2025-07-03 06:01:58 +02:00

151 lines
3.1 KiB
XML

<?xml version="1.0" encoding="UTF-8" ?>
<!DOCTYPE CDXML SYSTEM "https://static.chemistry.revvitycloud.com/cdxml/CDXML.dtd" >
<CDXML
CreationProgram="ChemDraw 14.0.1.9"
Name="Bicyclics.ctp"
BoundingBox="192.60 112.23 243.35 144.77"
WindowPosition="0 0"
WindowSize="-2147483648 0"
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="4"
CaptionSize="12"
HashSpacing="2.70"
MarginWidth="2"
LineWidth="0.85"
BoldWidth="4"
BondLength="28.35"
BondSpacing="12"
ChainAngle="120"
LabelJustification="Auto"
CaptionJustification="Left"
AminoAcidTermini="HOH"
ShowSequenceTermini="yes"
ShowSequenceBonds="yes"
ResidueWrapCount="40"
ResidueBlockCount="10"
ResidueZigZag="yes"
NumberResidueBlocks="no"
PrintMargins="36 36 36 36"
MacPrintInfo="000300000001000100000000000A000700000000000A0008036704B003C0000200000001000100000000000A0007000100640064000000010001010100FF0001270F000100010000000000000000000000000002001901900000000000400000000000000000000100000000000000000000000000000000"
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: "
color="0"
bgcolor="1"
><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"/>
<font id="4" charset="iso-8859-1" name="Times New Roman"/>
</fonttable><page
id="913"
BoundingBox="0 0 504 648"
HeaderPosition="36"
FooterPosition="36"
PrintTrimMarks="yes"
HeightPages="1"
WidthPages="1"
><group
id="787"
BoundingBox="192.60 112.23 243.35 144.77"
Z="1"
><fragment
id="788"
BoundingBox="192.60 112.23 243.35 144.77"
Z="2"
><n
id="1"
p="218.25 114.35"
Z="12"
Geometry="Tetrahedral"
BondOrdering="10 12 13 0"
HDot="yes"
/><n
id="3"
p="217.70 142.65"
Z="13"
Geometry="Tetrahedral"
BondOrdering="10 11 0 14"
HDot="yes"
/><n
id="5"
p="242.50 128.90"
Z="14"
AS="N"
/><n
id="7"
p="193.45 128.05"
Z="18"
AS="N"
/><b
id="10"
Z="15"
B="1"
E="3"
BS="N"
/><b
id="11"
Z="16"
B="3"
E="5"
BS="N"
/><b
id="12"
Z="17"
B="1"
E="5"
BS="N"
/><b
id="13"
Z="19"
B="1"
E="7"
BS="N"
/><b
id="14"
Z="20"
B="3"
E="7"
BS="N"
/></fragment></group></page></CDXML>