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johnmayegonw
johnmay
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egonw
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Eliminate testdata dependency on cdk-charges.
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5 files changed

+113
-11
lines changed

5 files changed

+113
-11
lines changed

‎descriptor/qsarmolecular/src/test/java/org/openscience/cdk/qsar/descriptors/molecular/BCUTDescriptorTest.java

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@@ -173,8 +173,8 @@ public void testHAddition() throws Exception {
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*/
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@Test
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public void testUndefinedValues() throws Exception {
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String filename = "data/mdl/burden_undefined.sdf";
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InputStream ins = this.getClass().getClassLoader().getResourceAsStream(filename);
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String filename = "burden_undefined.sdf";
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InputStream ins = this.getClass().getResourceAsStream(filename);
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ISimpleChemObjectReader reader = new MDLV2000Reader(ins);
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ChemFile content = reader.read(new ChemFile());
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List cList = ChemFileManipulator.getAllAtomContainers(content);

‎base/testdata/src/test/resources/data/mdl/burden_undefined.sdf renamed to ‎descriptor/qsarmolecular/src/test/resources/org/openscience/cdk/qsar/descriptors/molecular/burden_undefined.sdf

File renamed without changes.

‎tool/charges/pom.xml

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@@ -89,13 +89,6 @@
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<type>test-jar</type>
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<scope>test</scope>
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</dependency>
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<dependency>
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<groupId>${project.groupId}</groupId>
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<artifactId>cdk-testdata</artifactId>
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<version>${project.parent.version}</version>
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<type>test-jar</type>
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<scope>test</scope>
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</dependency>
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</dependencies>
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</project>

‎tool/charges/src/test/java/org/openscience/cdk/charges/GasteigerMarsiliPartialChargesTest.java

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -235,8 +235,8 @@ public void testSetStepSize() throws Exception {
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@Test(expected = CDKException.class)
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public void testUndefinedPartialCharge() throws Exception {
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String filename = "data/mdl/burden_undefined.sdf";
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InputStream ins = this.getClass().getClassLoader().getResourceAsStream(filename);
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String filename = "burden_undefined.sdf";
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InputStream ins = this.getClass().getResourceAsStream(filename);
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ISimpleChemObjectReader reader = new MDLV2000Reader(ins);
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ChemFile content = reader.read(new ChemFile());
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reader.close();

‎tool/charges/src/test/resources/org/openscience/cdk/charges/burden_undefined.sdf

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@@ -0,0 +1,109 @@
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OpenBabel02181210582D
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10 12 0 0 0 0 0 0 0 0999 V2000
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1.7872 -1.2465 0.0000 As 0 0 0 0 0
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1.7549 -2.3765 0.0000 O 0 0 0 0 0
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2.8039 -2.4283 0.0000 As 0 0 0 0 0
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1.4020 -3.2378 0.0000 O 0 0 0 0 0
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0.0000 -2.4283 0.0000 As 0 0 0 0 0
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0.7414 -1.8034 0.0000 O 0 0 0 0 0
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0.0000 -0.8094 0.0000 O 0 0 0 0 0
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1.4020 0.0000 0.0000 As 0 0 0 0 0
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0.9260 -0.8256 0.0000 O 0 0 0 0 0
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2.8039 -0.8094 0.0000 O 0 0 0 0 0
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1 2 1 0 0 0
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1 6 1 0 0 0
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1 9 1 0 0 0
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2 3 1 0 0 0
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3 4 1 0 0 0
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3 10 1 0 0 0
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4 5 1 0 0 0
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5 6 1 0 0 0
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5 7 1 0 0 0
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7 8 1 0 0 0
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8 9 1 0 0 0
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8 10 1 0 0 0
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M END
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> <DSSTox_RID>
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20103
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> <DSSTox_CID>
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103
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> <DSSTox_Generic_SID>
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20103
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> <DSSTox_FileID>
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106_CPDBAS_v5d
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> <STRUCTURE_Formula>
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As4O6
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> <STRUCTURE_MolecularWeight>
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395.6828
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> <STRUCTURE_ChemicalType>
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inorganic
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> <STRUCTURE_Shown>
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tested chemical
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> <TestSubstance_ChemicalName>
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Arsenious oxide
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> <TestSubstance_CASRN>
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1327-53-3
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> <TestSubstance_Description>
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single chemical compound
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> <STRUCTURE_ChemicalName_IUPAC>
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tricyclo[3.3.1.1~3,7~]tetraarsoxane
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> <STRUCTURE_SMILES>
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[As]21O[As]3O[As](O1)O[As](O2)O3
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> <STRUCTURE_InChI>
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InChI=1/As4O6/c5-1-6-3-8-2(5)9-4(7-1)10-3
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> <STRUCTURE_InChIKey>
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KTTMEOWBIWLMSE-UHFFFAOYAT
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> <StudyType>
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Carcinogenicity
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> <Endpoint>
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TD50; Tumor Target Sites
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> <Species>
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mouse
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> <ActivityScore_CPDBAS_Mouse>
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0
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> <TD50_Mouse_Note>
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no positive results
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> <TargetSites_Mouse_Male>
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no positive results
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> <TargetSites_Mouse_Female>
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no positive results
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> <ActivityOutcome_CPDBAS_Mouse>
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inactive
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> <ActivityOutcome_CPDBAS_SingleCellCall>
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inactive
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> <ActivityOutcome_CPDBAS_MultiCellCall>
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inactive
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> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
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multisex inactive
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> <ChemicalPage_URL>
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http://potency.berkeley.edu/chempages/ARSENIOUS%20OXIDE.html
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$$$$

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