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Upload 16 files
Browse files- .gitattributes +2 -0
- figures/analyze_groups.mrv +4 -0
- figures/cross_validation_cc.jpg +0 -0
- figures/cross_validation_ridge.jpg +0 -0
- figures/dg_demo_py3.gif +3 -0
- figures/dg_demo_py3.mov +3 -0
- figures/header.jpg +0 -0
- figures/header.png +0 -0
- figures/isomerase.mrv +4 -0
- figures/linear_cc_groups.png +0 -0
- figures/linear_regression_cc.png +0 -0
- figures/not_covered.mrv +4 -0
- figures/pathway_example.mrv +4 -0
- figures/ridge_groups.png +0 -0
- figures/ridge_regression.png +0 -0
- figures/test.png +0 -0
- figures/test_cc.png +0 -0
.gitattributes
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@@ -41,3 +41,5 @@ data/reaction_rule.csv filter=lfs diff=lfs merge=lfs -text
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data/relaxed_rule_noduplic.csv filter=lfs diff=lfs merge=lfs -text
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data/Test_KEGG_all_grp.mat filter=lfs diff=lfs merge=lfs -text
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CC/data_cc/equilibrator_compounds.json filter=lfs diff=lfs merge=lfs -text
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data/relaxed_rule_noduplic.csv filter=lfs diff=lfs merge=lfs -text
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data/Test_KEGG_all_grp.mat filter=lfs diff=lfs merge=lfs -text
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CC/data_cc/equilibrator_compounds.json filter=lfs diff=lfs merge=lfs -text
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figures/dg_demo_py3.gif filter=lfs diff=lfs merge=lfs -text
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figures/dg_demo_py3.mov filter=lfs diff=lfs merge=lfs -text
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figures/analyze_groups.mrv
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<?xml version="1.0" encoding="UTF-8"?><cml xmlns="http://www.chemaxon.com" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.chemaxon.com/marvin/schema/mrvSchema_16_02_15.xsd" version="ChemAxon file format v16.02.15, generated by v17.3.13.0">
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<MHead><MarvinGUI><mprop name="saveproperties" dataType="xsd:boolean" value="true"></mprop><mprop name="aminoAcidBondColoringEnabled" dataType="xsd:boolean" value="true"></mprop><mprop name="automaticReactionEnabled" dataType="xsd:boolean" value="true"></mprop><mprop name="setColoringEnabled" dataType="xsd:boolean" value="true"></mprop><mprop name="atomNumberingType" dataType="xsd:integer" value="0"></mprop><mprop name="fogFactor" dataType="xsd:integer" value="66"></mprop><mprop name="automaticFogEnabled" dataType="xsd:boolean" value="false"></mprop><mprop name="atomPropertiesVisible" dataType="xsd:boolean" value="true"></mprop><mprop name="atomMappingVisible" dataType="xsd:boolean" value="true"></mprop><mprop name="EZVisible" dataType="xsd:boolean" value="false"></mprop><mprop name="mpVisible" dataType="xsd:boolean" value="false"></mprop><mprop name="bondLength" dataType="xsd:double" value="28.0"></mprop><mprop name="bondLengthVisible" dataType="xsd:boolean" value="false"></mprop><mprop name="valenceErrorVisible" dataType="xsd:boolean" value="true"></mprop><mprop name="valenceErrorVisibleInView" dataType="xsd:boolean" value="false"></mprop><mprop name="atomSymbolVisible3D" dataType="xsd:boolean" value="true"></mprop><mprop name="rgroupsVisible" dataType="xsd:boolean" value="true"></mprop><mprop name="lonePairsAutoCalc" dataType="xsd:boolean" value="true"></mprop><mprop name="lonePairsAsLine" dataType="xsd:boolean" value="false"></mprop><mprop name="chargeWithCircle" dataType="xsd:boolean" value="false"></mprop><mprop name="molbg" value="#ffffff"></mprop><mprop name="chiralitySupport" dataType="xsd:integer" value="0"></mprop><mprop name="atomsize" dataType="xsd:double" value="0.35714285714"></mprop><mprop name="boldBondWidth" dataType="xsd:double" value="5.0"></mprop><mprop name="bondSpacing" dataType="xsd:double" value="0.180375"></mprop><mprop name="bondHashSpacing" dataType="xsd:double" value="0.15"></mprop><mprop name="wireThickness" dataType="xsd:double" value="0.066666"></mprop><mprop name="stickThickness" dataType="xsd:double" value="0.1"></mprop><mprop name="ballRadius" dataType="xsd:double" value="0.5"></mprop><mprop name="rendering" value="wireframe"></mprop><mprop name="downWedge" value="mdl"></mprop><mprop name="coordinateBondStyle" value="arrow"></mprop><mprop name="coordinateBondStyleAtMulticenter" value="hashed"></mprop><mprop name="anybond" value="auto"></mprop><mprop name="sketchAnyBond" value="auto"></mprop><mprop name="viewAnyBond" value="auto"></mprop><mprop name="atomFont" dataType="xsd:mfont" value="SansSerif-PLAIN-10"></mprop><mprop name="sketchImplicitH" value="hetero"></mprop><mprop name="lonePairsVisible" dataType="xsd:boolean" value="false"></mprop><mprop name="autoscale" dataType="xsd:boolean" value="false"></mprop><mprop name="absLabelVisible" dataType="xsd:boolean" value="false"></mprop><mprop name="colorScheme" value="cpk"></mprop><mprop name="viewCarbonVisibility" value="inChain"></mprop><mprop name="sketchCarbonVisibility" value="off"></mprop><mprop name="viewLigandOrderVisibility" value="showOnlyWithDefinition"></mprop><mprop name="sketchLigandOrderVisibility" value="showOnlyWithDefinition"></mprop><mprop name="rLogicVisible" value="off"></mprop><mprop name="peptideDisplayType" value="3-letter"></mprop><mprop name="zeroBasedAtomIndexing" dataType="xsd:boolean" value="false"></mprop><mprop name="valencePropertyVisible" dataType="xsd:boolean" value="true"></mprop><mprop name="ligandErrorVisible" dataType="xsd:boolean" value="true"></mprop><mprop name="sketchArrowHeadLength" dataType="xsd:double" value="0.8"></mprop><mprop name="sketchArrowHeadWidth" dataType="xsd:double" value="0.5"></mprop><mprop name="sketchArrowTailLength" dataType="xsd:double" value="0.8"></mprop><mprop name="sketchArrowTailWidth" dataType="xsd:double" value="0.5"></mprop></MarvinGUI></MHead>
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</cml>
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figures/cross_validation_cc.jpg
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figures/cross_validation_ridge.jpg
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figures/dg_demo_py3.gif
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Git LFS Details
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figures/dg_demo_py3.mov
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version https://git-lfs.github.com/spec/v1
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oid sha256:173dc690565031a62a2b31dcbfc4bdde794758f0fa412900502f0d89120c627d
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size 2393926
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figures/header.jpg
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figures/header.png
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figures/isomerase.mrv
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<?xml version="1.0" encoding="UTF-8"?><cml xmlns="http://www.chemaxon.com" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.chemaxon.com/marvin/schema/mrvSchema_16_02_15.xsd" version="ChemAxon file format v16.02.15, generated by v17.3.13.0">
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|
4 |
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</cml>
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figures/linear_cc_groups.png
ADDED
figures/linear_regression_cc.png
ADDED
figures/not_covered.mrv
ADDED
@@ -0,0 +1,4 @@
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+
<?xml version="1.0" encoding="UTF-8"?><cml xmlns="http://www.chemaxon.com" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.chemaxon.com/marvin/schema/mrvSchema_16_02_15.xsd" version="ChemAxon file format v16.02.15, generated by v17.3.13.0">
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30.79892373125416 31.27480990259158 30.028923731254164 29.867949897821976 31.113836069159394 28.46108989305237 27.215203721714953 27.37617755514714 28.783037559916746 34.252130051863936 35.58580917369197 34.252130051863936 32.9184509300359 35.58580917369197 35.58580917369197 36.91948829552 36.91948829552 35.58580917369197 38.25316741734804 38.25316741734804 39.58684653917608 33.6884509300359"></atomArray><bondArray><bond id="b2" atomRefs2="a50 a4" order="1"></bond><bond id="b3" atomRefs2="a4 a5" order="1"></bond><bond id="b4" atomRefs2="a4 a6" order="1"></bond><bond id="b5" atomRefs2="a6 a7" order="1"></bond><bond id="b6" atomRefs2="a7 a8" order="1"></bond><bond id="b7" atomRefs2="a8 a9" order="1"></bond><bond id="b8" atomRefs2="a8 a10" order="2"></bond><bond id="b9" atomRefs2="a8 a11" order="1"></bond><bond id="b10" atomRefs2="a11 a12" order="1"></bond><bond id="b11" atomRefs2="a12 a13" order="1"></bond><bond id="b12" atomRefs2="a12 a14" order="2"></bond><bond id="b13" atomRefs2="a12 a15" order="1"></bond><bond id="b14" atomRefs2="a15 a16" order="1"></bond><bond id="b15" atomRefs2="a17 a16" order="1"><bondStereo>W</bondStereo></bond><bond id="b16" atomRefs2="a17 a18" order="1"></bond><bond id="b17" atomRefs2="a18 a19" order="1"></bond><bond id="b18" atomRefs2="a19 a20" order="1"></bond><bond id="b19" atomRefs2="a20 a21" order="1"><bondStereo>H</bondStereo></bond><bond id="b20" atomRefs2="a20 a22" order="1"></bond><bond id="b21" atomRefs2="a17 a22" order="1"></bond><bond id="b22" atomRefs2="a22 a23" order="1"><bondStereo>H</bondStereo></bond><bond id="b23" atomRefs2="a23 a24" order="1"></bond><bond id="b24" atomRefs2="a24 a25" order="1"></bond><bond id="b25" atomRefs2="a24 a26" order="1"></bond><bond id="b26" atomRefs2="a24 a27" order="2"></bond><bond id="b27" atomRefs2="a19 a28" order="1"><bondStereo>W</bondStereo></bond><bond id="b28" atomRefs2="a28 a29" order="1"></bond><bond id="b29" atomRefs2="a29 a30" order="2"></bond><bond id="b30" atomRefs2="a30 a31" order="1"></bond><bond id="b31" atomRefs2="a31 a32" order="2"></bond><bond id="b32" atomRefs2="a32 a33" order="1"></bond><bond id="b33" atomRefs2="a32 a34" order="1"></bond><bond id="b34" atomRefs2="a34 a35" order="2"></bond><bond id="b35" atomRefs2="a35 a36" order="1"></bond><bond id="b36" atomRefs2="a36 a37" order="2"></bond><bond id="b37" atomRefs2="a28 a37" order="1"></bond><bond id="b38" atomRefs2="a31 a37" order="1"></bond><bond id="b39" atomRefs2="a4 a38" order="1"></bond><bond id="b40" atomRefs2="a38 a39" order="1"><bondStereo>H</bondStereo></bond><bond id="b41" atomRefs2="a38 a40" order="1"></bond><bond id="b42" atomRefs2="a40 a41" order="2"></bond><bond id="b43" atomRefs2="a40 a42" order="1"></bond><bond id="b44" atomRefs2="a42 a43" order="1"></bond><bond id="b45" atomRefs2="a43 a44" order="1"></bond><bond id="b46" atomRefs2="a44 a45" order="1"></bond><bond id="b47" atomRefs2="a45 a46" order="2"></bond><bond id="b48" atomRefs2="a45 a47" order="1"></bond><bond id="b49" atomRefs2="a47 a48" order="1"></bond><bond id="b50" atomRefs2="a48 a49" order="1"></bond><bond id="b51" atomRefs2="a49 a3" order="1"></bond></bondArray><AttachmentPointArray><attachmentPoint atom="a3" order="1" bond="b1"></attachmentPoint></AttachmentPointArray></molecule></molecule><molecule molID="m6"><atomArray atomID="a1 a2 a3 a4 a5 a6 a7 a8" elementType="N N C O C C O C" x2="22.49415294069711 21.160473818869075 23.827832062525147 25.16151118435318 23.827832062525147 19.826794697041038 18.493115575213004 19.82679469704104" y2="2.6046485996246336 1.8346485996246336 1.8346485996246336 2.6046485996246336 0.29464859962463374 2.604648599624634 1.834648599624634 4.1446485996246345"></atomArray><bondArray><bond id="b1" atomRefs2="a1 a2" order="1"></bond><bond id="b2" atomRefs2="a1 a3" order="1"></bond><bond id="b3" atomRefs2="a2 a6" order="1"></bond><bond id="b4" atomRefs2="a3 a4" order="2"></bond><bond id="b5" atomRefs2="a3 a5" order="1"></bond><bond id="b6" atomRefs2="a6 a7" order="2"></bond><bond id="b7" atomRefs2="a6 a8" order="1"></bond></bondArray></molecule></productList></reaction></MChemicalStruct><MReactionSign id="o2" fontScale="18.0" halign="CENTER" valign="CENTER" autoSize="true"><Field name="text"><![CDATA[{D font=SansSerif,size=18,bold}+]]></Field><MPoint x="-1.9684960879004656" y="2.6002963366302314"></MPoint><MPoint x="-1.1984960879004696" y="2.6002963366302314"></MPoint><MPoint x="-1.1984960879004696" y="1.3902963366302323"></MPoint><MPoint x="-1.9684960879004656" y="1.3902963366302323"></MPoint></MReactionSign><MReactionSign id="o3" fontScale="18.0" halign="CENTER" valign="CENTER" autoSize="true"><Field name="text"><![CDATA[{D font=SansSerif,size=18,bold}+]]></Field><MPoint x="15.92491662339727" y="2.633411415841511"></MPoint><MPoint x="16.694916623397265" y="2.633411415841511"></MPoint><MPoint x="16.694916623397265" y="1.423411415841512"></MPoint><MPoint x="15.92491662339727" y="1.423411415841512"></MPoint></MReactionSign></MDocument>
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4 |
+
</cml>
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figures/pathway_example.mrv
ADDED
@@ -0,0 +1,4 @@
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+
<?xml version="1.0" encoding="UTF-8"?><cml xmlns="http://www.chemaxon.com" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.chemaxon.com/marvin/schema/mrvSchema_16_02_15.xsd" version="ChemAxon file format v16.02.15, generated by v17.3.13.0">
|
2 |
+
<MHead><MarvinGUI><mprop name="saveproperties" dataType="xsd:boolean" value="true"></mprop><mprop name="aminoAcidBondColoringEnabled" dataType="xsd:boolean" value="true"></mprop><mprop name="automaticReactionEnabled" dataType="xsd:boolean" value="true"></mprop><mprop name="setColoringEnabled" dataType="xsd:boolean" value="true"></mprop><mprop name="atomNumberingType" dataType="xsd:integer" value="0"></mprop><mprop name="fogFactor" dataType="xsd:integer" value="66"></mprop><mprop name="automaticFogEnabled" dataType="xsd:boolean" value="false"></mprop><mprop name="atomPropertiesVisible" dataType="xsd:boolean" value="true"></mprop><mprop name="atomMappingVisible" dataType="xsd:boolean" value="true"></mprop><mprop name="EZVisible" dataType="xsd:boolean" value="false"></mprop><mprop name="mpVisible" dataType="xsd:boolean" value="false"></mprop><mprop name="bondLength" dataType="xsd:double" value="28.0"></mprop><mprop name="bondLengthVisible" dataType="xsd:boolean" value="false"></mprop><mprop name="valenceErrorVisible" dataType="xsd:boolean" value="true"></mprop><mprop name="valenceErrorVisibleInView" dataType="xsd:boolean" value="false"></mprop><mprop name="atomSymbolVisible3D" dataType="xsd:boolean" value="true"></mprop><mprop name="rgroupsVisible" dataType="xsd:boolean" value="true"></mprop><mprop name="lonePairsAutoCalc" dataType="xsd:boolean" value="true"></mprop><mprop name="lonePairsAsLine" dataType="xsd:boolean" value="false"></mprop><mprop name="chargeWithCircle" dataType="xsd:boolean" value="false"></mprop><mprop name="molbg" value="#ffffff"></mprop><mprop name="chiralitySupport" dataType="xsd:integer" value="0"></mprop><mprop name="atomsize" dataType="xsd:double" value="0.35714285714"></mprop><mprop name="boldBondWidth" dataType="xsd:double" value="5.0"></mprop><mprop name="bondSpacing" dataType="xsd:double" value="0.180375"></mprop><mprop name="bondHashSpacing" dataType="xsd:double" value="0.15"></mprop><mprop name="wireThickness" dataType="xsd:double" value="0.066666"></mprop><mprop name="stickThickness" dataType="xsd:double" value="0.1"></mprop><mprop name="ballRadius" dataType="xsd:double" value="0.5"></mprop><mprop name="rendering" value="wireframe"></mprop><mprop name="downWedge" value="mdl"></mprop><mprop name="coordinateBondStyle" value="arrow"></mprop><mprop name="coordinateBondStyleAtMulticenter" value="hashed"></mprop><mprop name="anybond" value="auto"></mprop><mprop name="sketchAnyBond" value="auto"></mprop><mprop name="viewAnyBond" value="auto"></mprop><mprop name="atomFont" dataType="xsd:mfont" value="SansSerif-PLAIN-10"></mprop><mprop name="sketchImplicitH" value="hetero"></mprop><mprop name="lonePairsVisible" dataType="xsd:boolean" value="false"></mprop><mprop name="autoscale" dataType="xsd:boolean" value="false"></mprop><mprop name="absLabelVisible" dataType="xsd:boolean" value="false"></mprop><mprop name="colorScheme" value="cpk"></mprop><mprop name="viewCarbonVisibility" value="inChain"></mprop><mprop name="sketchCarbonVisibility" value="off"></mprop><mprop name="viewLigandOrderVisibility" value="showOnlyWithDefinition"></mprop><mprop name="sketchLigandOrderVisibility" value="showOnlyWithDefinition"></mprop><mprop name="rLogicVisible" value="off"></mprop><mprop name="peptideDisplayType" value="3-letter"></mprop><mprop name="zeroBasedAtomIndexing" dataType="xsd:boolean" value="false"></mprop><mprop name="valencePropertyVisible" dataType="xsd:boolean" value="true"></mprop><mprop name="ligandErrorVisible" dataType="xsd:boolean" value="true"></mprop><mprop name="sketchArrowHeadLength" dataType="xsd:double" value="0.8"></mprop><mprop name="sketchArrowHeadWidth" dataType="xsd:double" value="0.5"></mprop><mprop name="sketchArrowTailLength" dataType="xsd:double" value="0.8"></mprop><mprop name="sketchArrowTailWidth" dataType="xsd:double" value="0.5"></mprop></MarvinGUI></MHead>
|
3 |
+
<MDocument><MChemicalStruct><molecule molID="m1"><propertyList><property dictRef="type" title="type"><scalar>systematic</scalar></property></propertyList><atomArray atomID="a1 a2 a3 a4 a5 a6 a7 a8 a9 a10 a11 a12 a13 a14 a15 a16 a17 a18 a19 a20 a21 a22 a23 a24 a25 a26 a27 a28 a29 a30 a31 a32 a33 a34 a35 a36 a37 a38 a39 a40 a41 a42 a43 a44 a45 a46 a47 a48 a49 a50 a51 a52 a53 a54 a55 a56 a57 a58 a59 a60 a61 a62 a63 a64 a65 a66 a67 a68 a69 a70 a71 a72 a73 a74 a75 a76 a77 a78 a79 a80 a81 a82 a83 a84 a85 a86 a87 a88" elementType="C C C C O O C C O C O O C C C C C C C C N O C O C C C C C C C C C N C C C C C C C C C C N N N N O O O O O C C C C C C C C C C N N N N O O O O O O C C C C C C C C C C C N O O O" x2="2.555705152146543 1.2220260303185093 1.2220260303185104 -0.11165309150952375 2.5557051521465435 3.962565156916147 9.574701859840074 8.804701859840078 9.574701859840076 7.264701859840083 6.494701859840085 6.494701859840075 4.049512571309678 4.954701859840084 4.049512571309674 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atomRefs2="a40 a38" order="1"></bond><bond id="b38" atomRefs2="a41 a40" order="1"></bond><bond id="b39" atomRefs2="a42 a39" order="2"></bond><bond id="b40" atomRefs2="a43 a39" order="1"></bond><bond id="b41" atomRefs2="a44 a41" order="1"></bond><bond id="b42" atomRefs2="a45 a36" order="2"></bond><bond id="b43" atomRefs2="a45 a42" order="1"></bond><bond id="b44" atomRefs2="a46 a36" order="1"></bond><bond id="b45" atomRefs2="a46 a43" order="2"></bond><bond id="b46" atomRefs2="a47 a37" order="2"></bond><bond id="b47" atomRefs2="a47 a39" order="1"></bond><bond id="b48" atomRefs2="a48 a37" order="1"></bond><bond id="b49" atomRefs2="a48 a42" order="1"></bond><bond id="b50" atomRefs2="a44 a48" order="1"><bondStereo>W</bondStereo></bond><bond id="b51" atomRefs2="a49 a35" order="1"></bond><bond id="b52" atomRefs2="a40 a50" order="1"><bondStereo>H</bondStereo></bond><bond id="b53" atomRefs2="a41 a51" order="1"><bondStereo>H</bondStereo></bond><bond id="b54" atomRefs2="a52 a43" order="1"></bond><bond id="b55" atomRefs2="a53 a38" order="1"></bond><bond id="b56" atomRefs2="a53 a44" order="1"></bond><bond id="b57" atomRefs2="a57 a54" order="1"><bondStereo>W</bondStereo></bond><bond id="b58" atomRefs2="a59 a57" order="1"></bond><bond id="b59" atomRefs2="a60 a59" order="1"></bond><bond id="b60" atomRefs2="a61 a58" order="2"></bond><bond id="b61" atomRefs2="a62 a58" order="1"></bond><bond id="b62" atomRefs2="a63 a60" order="1"></bond><bond id="b63" atomRefs2="a64 a55" order="2"></bond><bond id="b64" atomRefs2="a64 a61" order="1"></bond><bond id="b65" atomRefs2="a65 a55" order="1"></bond><bond id="b66" atomRefs2="a65 a62" order="2"></bond><bond id="b67" atomRefs2="a66 a56" order="2"></bond><bond id="b68" atomRefs2="a66 a58" order="1"></bond><bond id="b69" atomRefs2="a67 a56" order="1"></bond><bond id="b70" atomRefs2="a67 a61" order="1"></bond><bond id="b71" atomRefs2="a63 a67" order="1"><bondStereo>W</bondStereo></bond><bond id="b72" atomRefs2="a68 a54" order="1"></bond><bond id="b73" atomRefs2="a59 a69" order="1"><bondStereo>H</bondStereo></bond><bond id="b74" atomRefs2="a60 a70" order="1"><bondStereo>H</bondStereo></bond><bond id="b75" atomRefs2="a71 a62" order="1"></bond><bond id="b76" atomRefs2="a72 a57" order="1"></bond><bond id="b77" atomRefs2="a72 a63" order="1"></bond><bond id="b78" atomRefs2="a54 a73" order="2"></bond><bond id="b79" atomRefs2="a75 a74" order="2"></bond><bond id="b80" atomRefs2="a76 a74" order="1"></bond><bond id="b81" atomRefs2="a77 a75" order="1"></bond><bond id="b82" atomRefs2="a80 a78" order="1"></bond><bond id="b83" atomRefs2="a80 a79" order="2"></bond><bond id="b84" atomRefs2="a81 a76" order="2"></bond><bond id="b85" atomRefs2="a81 a80" order="1"></bond><bond id="b86" atomRefs2="a82 a77" order="2"></bond><bond id="b87" atomRefs2="a82 a81" order="1"></bond><bond id="b88" atomRefs2="a83 a78" order="1"></bond><bond id="b89" atomRefs2="a84 a83" order="1"></bond><bond id="b90" atomRefs2="a85 a79" order="1"></bond><bond id="b91" atomRefs2="a85 a82" order="1"></bond><bond id="b92" atomRefs2="a86 a83" order="2"></bond><bond id="b93" atomRefs2="a87 a84" order="1"></bond><bond id="b94" atomRefs2="a88 a84" order="2"></bond></bondArray></molecule></MChemicalStruct></MDocument>
|
4 |
+
</cml>
|
figures/ridge_groups.png
ADDED
figures/ridge_regression.png
ADDED
figures/test.png
ADDED
figures/test_cc.png
ADDED