Eliminate testdata dependency on cdk-charges.

cdk · Dec 29, 2021 · 7f91aa7 · 7f91aa7
1 parent 42749ab
commit 7f91aa7
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Showing 5 changed files with 113 additions and 11 deletions.
diff --git a/...ular/src/test/java/org/openscience/cdk/qsar/descriptors/molecular/BCUTDescriptorTest.java b/...ular/src/test/java/org/openscience/cdk/qsar/descriptors/molecular/BCUTDescriptorTest.java
@@ -173,8 +173,8 @@ public void testHAddition() throws Exception {
      */
     @Test
     public void testUndefinedValues() throws Exception {
-        String filename = "data/mdl/burden_undefined.sdf";
-        InputStream ins = this.getClass().getClassLoader().getResourceAsStream(filename);
+        String filename = "burden_undefined.sdf";
+        InputStream ins = this.getClass().getResourceAsStream(filename);
         ISimpleChemObjectReader reader = new MDLV2000Reader(ins);
         ChemFile content = reader.read(new ChemFile());
         List cList = ChemFileManipulator.getAllAtomContainers(content);

diff --git a/...t/resources/data/mdl/burden_undefined.sdf → ...escriptors/molecular/burden_undefined.sdf b/...t/resources/data/mdl/burden_undefined.sdf → ...escriptors/molecular/burden_undefined.sdf
diff --git a/tool/charges/pom.xml b/tool/charges/pom.xml
@@ -89,13 +89,6 @@
             <type>test-jar</type>
             <scope>test</scope>            
         </dependency>
-        <dependency>
-            <groupId>${project.groupId}</groupId>
-            <artifactId>cdk-testdata</artifactId>
-            <version>${project.parent.version}</version>
-            <type>test-jar</type>
-            <scope>test</scope>
-        </dependency>
     </dependencies>
 
 </project>
diff --git a/...charges/src/test/java/org/openscience/cdk/charges/GasteigerMarsiliPartialChargesTest.java b/...charges/src/test/java/org/openscience/cdk/charges/GasteigerMarsiliPartialChargesTest.java
@@ -235,8 +235,8 @@ public void testSetStepSize() throws Exception {
 
     @Test(expected = CDKException.class)
     public void testUndefinedPartialCharge() throws Exception {
-        String filename = "data/mdl/burden_undefined.sdf";
-        InputStream ins = this.getClass().getClassLoader().getResourceAsStream(filename);
+        String filename = "burden_undefined.sdf";
+        InputStream ins = this.getClass().getResourceAsStream(filename);
         ISimpleChemObjectReader reader = new MDLV2000Reader(ins);
         ChemFile content = reader.read(new ChemFile());
         reader.close();

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