Eliminate testdata from test-valencycheck

cdk · Dec 29, 2021 · ba7f25d · ba7f25d
1 parent 4ea5fae
commit ba7f25d
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Showing 5 changed files with 62 additions and 15 deletions.
diff --git a/base/test-valencycheck/pom.xml b/base/test-valencycheck/pom.xml
@@ -96,13 +96,6 @@
             <version>${project.parent.version}</version>
             <scope>test</scope>
         </dependency>
-        <dependency>
-            <groupId>${project.groupId}</groupId>
-            <artifactId>cdk-testdata</artifactId>
-            <version>${project.parent.version}</version>
-            <type>test-jar</type>
-            <scope>test</scope>
-        </dependency>
     </dependencies>
 
     <build>

diff --git a/base/test-valencycheck/src/test/java/org/openscience/cdk/tools/CDKHydrogenAdderTest.java b/base/test-valencycheck/src/test/java/org/openscience/cdk/tools/CDKHydrogenAdderTest.java
@@ -645,8 +645,8 @@ public void testAdenine() throws Exception {
     @Test
     public void testBug1727373() throws Exception {
         IAtomContainer molecule = null;
-        String filename = "data/mdl/carbocations.mol";
-        InputStream ins = this.getClass().getClassLoader().getResourceAsStream(filename);
+        String filename = "carbocations.mol";
+        InputStream ins = this.getClass().getResourceAsStream(filename);
         MDLV2000Reader reader = new MDLV2000Reader(ins);
         molecule = reader.read(new AtomContainer());
         findAndConfigureAtomTypesForAllAtoms(molecule);
@@ -662,8 +662,8 @@ public void testBug1727373() throws Exception {
      */
     @Test
     public void testBug1575269() throws Exception {
-        String filename = "data/mdl/furan.mol";
-        InputStream ins = this.getClass().getClassLoader().getResourceAsStream(filename);
+        String filename = "furan.mol";
+        InputStream ins = this.getClass().getResourceAsStream(filename);
         MDLV2000Reader reader = new MDLV2000Reader(ins);
         IAtomContainer molecule = reader.read(new AtomContainer());
         findAndConfigureAtomTypesForAllAtoms(molecule);
@@ -676,8 +676,8 @@ public void testBug1575269() throws Exception {
 
     @Test
     public void testImpHByAtom() throws Exception {
-        String filename = "data/mdl/furan.mol";
-        InputStream ins = this.getClass().getClassLoader().getResourceAsStream(filename);
+        String filename = "furan.mol";
+        InputStream ins = this.getClass().getResourceAsStream(filename);
         MDLV2000Reader reader = new MDLV2000Reader(ins);
         IAtomContainer molecule = reader.read(new AtomContainer());
         findAndConfigureAtomTypesForAllAtoms(molecule);
@@ -723,8 +723,8 @@ public void testNaCl() throws Exception {
      */
     @Test
     public void testSulfurCompound_ImplicitHydrogens() throws Exception {
-        String filename = "data/mdl/sulfurCompound.mol";
-        InputStream ins = this.getClass().getClassLoader().getResourceAsStream(filename);
+        String filename = "sulfurCompound.mol";
+        InputStream ins = this.getClass().getResourceAsStream(filename);
         MDLV2000Reader reader = new MDLV2000Reader(ins);
         IChemFile chemFile = (IChemFile) reader.read(new ChemFile());
         List<IAtomContainer> containersList = ChemFileManipulator.getAllAtomContainers(chemFile);

diff --git a/base/test-valencycheck/src/test/resources/org/openscience/cdk/tools/carbocations.mol b/base/test-valencycheck/src/test/resources/org/openscience/cdk/tools/carbocations.mol
@@ -0,0 +1,14 @@
+
+  MassFron05210709212D
+
+  4  4  0  0  0  0  0  0  0  0  2 V2000
+    1.8966   -3.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.8966   -4.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.2759   -4.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.5172   -4.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  2  0  0  0  0
+  2  3  1  0  0  0  0
+  2  4  1  0  0  0  0
+  3  4  1  0  0  0  0
+M  CHG  1   3   1
+M  END
diff --git a/base/test-valencycheck/src/test/resources/org/openscience/cdk/tools/furan.mol b/base/test-valencycheck/src/test/resources/org/openscience/cdk/tools/furan.mol
@@ -0,0 +1,15 @@
+furan.mol
+  ChemDraw10110613592D
+
+  5  5  0  0  0  0  0  0  0  0999 V2000
+   -0.6348    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.6348   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.1498   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.6348   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.1498    0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  2  0      
+  2  3  1  0      
+  3  4  2  0      
+  4  5  1  0      
+  5  1  1  0      
+M  END
diff --git a/base/test-valencycheck/src/test/resources/org/openscience/cdk/tools/sulfurCompound.mol b/base/test-valencycheck/src/test/resources/org/openscience/cdk/tools/sulfurCompound.mol
@@ -0,0 +1,25 @@
+Molecule
+PEtclserve10060318462D 0   0.00000     0.00000547
+
+ 10  9  0  0  0  0  0  0  0  0999 V2000
+   -0.0500   -0.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.1958    0.3708    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.7708    0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.0500   -0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.6667   -1.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.1958    1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.4958   -0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.7708   -1.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+    0.6667    0.3708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.9333   -0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  2  7  1  0  0  0  0
+  3  4  1  0  0  0  0
+  1  4  1  0  0  0  0
+  1  5  2  0  0  0  0
+  2  6  2  0  0  0  0
+  3  7  1  0  0  0  0
+  1  8  1  0  0  0  0
+  4  9  1  0  0  0  0
+  2 10  1  0  0  0  0
+M  END
+$$$$