mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-04 21:54:27 +08:00
* 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>
544 lines
8.2 KiB
XML
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'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> |