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Robert Elder commited on
Commit
09386d2
·
1 Parent(s): a26b7e6

implemented OPERA melting point prediction

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Files changed (5) hide show
  1. mp/descriptors.xml +86 -0
  2. mp/model-opera-knn-alldata.xlsx +3 -0
  3. mp/model-opera-knn.pkl +3 -0
  4. mp/model-opera-scalerX.pkl +3 -0
  5. mp/model-opera-scalerY.pkl +3 -0
mp/descriptors.xml ADDED
@@ -0,0 +1,86 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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+ <Root>
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+ <Group name="2D">
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+ <Descriptor name="AcidicGroupCount" value="false"/>
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+ <Descriptor name="ALOGP" value="false"/>
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+ <Descriptor name="AminoAcidCount" value="false"/>
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+ <Descriptor name="APol" value="true"/>
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+ <Descriptor name="AromaticAtomsCount" value="false"/>
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+ <Descriptor name="AromaticBondsCount" value="false"/>
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+ <Descriptor name="AtomCount" value="true"/>
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+ <Descriptor name="Autocorrelation" value="true"/>
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+ <Descriptor name="BaryszMatrix" value="false"/>
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+ <Descriptor name="BasicGroupCount" value="false"/>
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+ <Descriptor name="BCUT" value="false"/>
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+ <Descriptor name="BondCount" value="false"/>
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+ <Descriptor name="BPol" value="false"/>
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+ <Descriptor name="BurdenModifiedEigenvalues" value="false"/>
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+ <Descriptor name="CarbonTypes" value="false"/>
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+ <Descriptor name="ChiChain" value="false"/>
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+ <Descriptor name="ChiCluster" value="false"/>
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+ <Descriptor name="ChiPathCluster" value="false"/>
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+ <Descriptor name="ChiPath" value="false"/>
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+ <Descriptor name="Constitutional" value="false"/>
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+ <Descriptor name="Crippen" value="true"/>
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+ <Descriptor name="DetourMatrix" value="false"/>
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+ <Descriptor name="EccentricConnectivityIndex" value="false"/>
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+ <Descriptor name="EStateAtomType" value="true"/>
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+ <Descriptor name="ExtendedTopochemicalAtom" value="true"/>
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+ <Descriptor name="FMF" value="false"/>
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+ <Descriptor name="FragmentComplexity" value="false"/>
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+ <Descriptor name="HBondAcceptorCount" value="true"/>
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+ <Descriptor name="HBondDonorCount" value="true"/>
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+ <Descriptor name="HybridizationRatio" value="false"/>
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+ <Descriptor name="InformationContent" value="true"/>
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+ <Descriptor name="IPMolecularLearning" value="false"/>
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+ <Descriptor name="KappaShapeIndices" value="false"/>
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+ <Descriptor name="KierHallSmarts" value="false"/>
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+ <Descriptor name="LargestChain" value="false"/>
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+ <Descriptor name="LargestPiSystem" value="false"/>
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+ <Descriptor name="LongestAliphaticChain" value="false"/>
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+ <Descriptor name="MannholdLogP" value="false"/>
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+ <Descriptor name="McGowanVolume" value="false"/>
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+ <Descriptor name="MDE" value="true"/>
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+ <Descriptor name="MLFER" value="true"/>
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+ <Descriptor name="PathCount" value="true"/>
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+ <Descriptor name="PetitjeanNumber" value="false"/>
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+ <Descriptor name="RingCount" value="true"/>
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+ <Descriptor name="RotatableBondsCount" value="false"/>
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+ <Descriptor name="RuleOfFive" value="false"/>
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+ <Descriptor name="Topological" value="true"/>
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+ <Descriptor name="TopologicalCharge" value="true"/>
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+ <Descriptor name="TopologicalDistanceMatrix" value="true"/>
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+ <Descriptor name="TPSA" value="true"/>
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+ <Descriptor name="VABC" value="false"/>
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+ <Descriptor name="VAdjMa" value="false"/>
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+ <Descriptor name="WalkCount" value="false"/>
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+ <Descriptor name="Weight" value="false"/>
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+ <Descriptor name="WeightedPath" value="true"/>
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+ <Descriptor name="WienerNumbers" value="false"/>
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+ <Descriptor name="XLogP" value="true"/>
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+ <Descriptor name="ZagrebIndex" value="false"/>
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+ </Group>
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+ <Group name="3D">
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+ <Descriptor name="Autocorrelation3D" value="false"/>
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+ <Descriptor name="CPSA" value="false"/>
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+ <Descriptor name="GravitationalIndex" value="false"/>
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+ <Descriptor name="LengthOverBreadth" value="false"/>
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+ <Descriptor name="MomentOfInertia" value="false"/>
68
+ <Descriptor name="PetitjeanShapeIndex" value="false"/>
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+ <Descriptor name="RDF" value="false"/>
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+ <Descriptor name="WHIM" value="false"/>
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+ </Group>
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+ <Group name="Fingerprint">
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+ <Descriptor name="Fingerprinter" value="false"/>
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+ <Descriptor name="ExtendedFingerprinter" value="false"/>
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+ <Descriptor name="EStateFingerprinter" value="false"/>
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+ <Descriptor name="GraphOnlyFingerprinter" value="false"/>
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+ <Descriptor name="MACCSFingerprinter" value="false"/>
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+ <Descriptor name="PubchemFingerprinter" value="false"/>
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+ <Descriptor name="SubstructureFingerprinter" value="false"/>
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+ <Descriptor name="SubstructureFingerprintCount" value="false"/>
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+ <Descriptor name="KlekotaRothFingerprinter" value="false"/>
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+ <Descriptor name="KlekotaRothFingerprintCount" value="false"/>
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+ <Descriptor name="AtomPairs2DFingerprinter" value="false"/>
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+ <Descriptor name="AtomPairs2DFingerprintCount" value="false"/>
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+ </Group>
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+ </Root>
mp/model-opera-knn-alldata.xlsx ADDED
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+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:ef6d799fcec1a459968cbf0957adfa0cfc636b08995e9c1e920480d7b6542e09
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+ size 6551300
mp/model-opera-knn.pkl ADDED
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+ oid sha256:28d5f0acc4a2fcf5747add9baa811389e6c668758f5b70de02c9167aa16ae2d4
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+ size 5498259
mp/model-opera-scalerX.pkl ADDED
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+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:b998e5b9a25ce0eb7410be8e17871aa113d3747bff4759a9ddc8546ce482d91e
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+ size 809
mp/model-opera-scalerY.pkl ADDED
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+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:24aff92d1f34b44ba161a5c885f243feb52cae6f2d10632ed06f4a72c60cad6f
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+ size 473