mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-03 21:44:30 +08:00
f8fde2f7d8
* 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>
219 lines
4.2 KiB
XML
219 lines
4.2 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="missing.cdxml"
|
|
BoundingBox="244.09 262.11 295.91 291.09"
|
|
WindowPosition="0 0"
|
|
WindowSize="-429522944 -859045888"
|
|
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'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="(#)"
|
|
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="3" charset="iso-8859-1" name="Arial"/>
|
|
</fonttable><page
|
|
id="702"
|
|
BoundingBox="0 0 540 719.75"
|
|
HeaderPosition="36"
|
|
FooterPosition="36"
|
|
PrintTrimMarks="yes"
|
|
HeightPages="1"
|
|
WidthPages="1"
|
|
><group
|
|
id="411"
|
|
BoundingBox="244.09 262.11 295.91 291.09"
|
|
Z="25"
|
|
><fragment
|
|
id="412"
|
|
BoundingBox="244.09 262.11 295.91 291.09"
|
|
Z="26"
|
|
><n
|
|
id="43"
|
|
p="244.24 270.69"
|
|
Z="27"
|
|
AS="N"
|
|
AtomID="1"
|
|
/><n
|
|
id="45"
|
|
p="256.70 263.49"
|
|
Z="28"
|
|
AS="N"
|
|
AtomID="2"
|
|
/><n
|
|
id="49"
|
|
p="281.61 277.86"
|
|
Z="31"
|
|
AS="N"
|
|
AtomID="4"
|
|
/><n
|
|
id="47"
|
|
p="269.14 270.69"
|
|
Z="33"
|
|
NodeType="Fragment"
|
|
NeedsClean="yes"
|
|
AS="N"
|
|
BondOrdering="57 58"
|
|
AtomID="3"
|
|
><fragment
|
|
id="703"
|
|
ConnectionOrder="558 559"
|
|
><n
|
|
id="557"
|
|
p="269.14 270.69"
|
|
Z="20"
|
|
/><n
|
|
id="558"
|
|
p="256.68 263.48"
|
|
Z="21"
|
|
NodeType="ExternalConnectionPoint"
|
|
ExternalConnectionNum="1"
|
|
/><n
|
|
id="559"
|
|
p="281.61 277.90"
|
|
Z="22"
|
|
NodeType="ExternalConnectionPoint"
|
|
ExternalConnectionNum="2"
|
|
/><b
|
|
id="560"
|
|
Z="23"
|
|
B="558"
|
|
E="557"
|
|
Order="2"
|
|
DoublePosition="Center"
|
|
/><b
|
|
id="561"
|
|
Z="24"
|
|
B="559"
|
|
E="557"
|
|
Order="2"
|
|
DoublePosition="Center"
|
|
/></fragment><t
|
|
p="270.89 274.59"
|
|
BoundingBox="267.39 269.05 270.89 274.59"
|
|
LabelJustification="Right"
|
|
Justification="Right"
|
|
LabelAlignment="Right"
|
|
><s font="3" size="10" face="96">•</s></t></n><n
|
|
id="51"
|
|
p="288.84 290.33"
|
|
Z="34"
|
|
AS="N"
|
|
AtomID="5"
|
|
/><n
|
|
id="53"
|
|
p="295.53 281.58"
|
|
Z="36"
|
|
AS="N"
|
|
AtomID="6"
|
|
/><b
|
|
id="56"
|
|
Z="29"
|
|
B="43"
|
|
E="45"
|
|
BS="N"
|
|
/><b
|
|
id="57"
|
|
Z="30"
|
|
B="45"
|
|
E="47"
|
|
Order="2"
|
|
DoublePosition="Center"
|
|
BS="N"
|
|
/><b
|
|
id="58"
|
|
Z="32"
|
|
B="47"
|
|
E="49"
|
|
Order="2"
|
|
DoublePosition="Center"
|
|
BS="N"
|
|
/><b
|
|
id="59"
|
|
Z="35"
|
|
B="49"
|
|
E="51"
|
|
Display="WedgeBegin"
|
|
BS="N"
|
|
/><b
|
|
id="60"
|
|
Z="37"
|
|
B="49"
|
|
E="53"
|
|
Display="WedgedHashBegin"
|
|
BS="N"
|
|
/></fragment></group><annotation
|
|
Keyword="Name"
|
|
Content="acetonitrile"
|
|
/></page></CDXML> |