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johnmayegonw
johnmay
authored and
egonw
committed
Eliminate cdk-qsaratomic dependance on testdata
1 parent 167a73b commit 2ed0d09

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10 files changed

+78
-19
lines changed

10 files changed

+78
-19
lines changed

‎descriptor/qsaratomic/pom.xml

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Original file line numberDiff line numberDiff line change
@@ -99,13 +99,6 @@
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<version>${project.parent.version}</version>
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<scope>test</scope>
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</dependency>
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<dependency>
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<groupId>${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>

‎descriptor/qsaratomic/src/test/java/org/openscience/cdk/qsar/descriptors/atomic/RDFProtonDescriptor_G3RTest.java

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -36,8 +36,8 @@ public void setUp() throws Exception {
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@Test
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public void testExample1() throws Exception {
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//firstly read file to molecule
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String filename = "data/mdl/hydroxyamino.mol";
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InputStream ins = this.getClass().getClassLoader().getResourceAsStream(filename);
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String filename = "hydroxyamino.mol";
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InputStream ins = this.getClass().getResourceAsStream(filename);
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MDLV2000Reader reader = new MDLV2000Reader(ins, Mode.STRICT);
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ChemFile chemFile = (ChemFile) reader.read((ChemObject) new ChemFile());
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IChemSequence seq = chemFile.getChemSequence(0);

‎descriptor/qsaratomic/src/test/java/org/openscience/cdk/qsar/descriptors/atomic/RDFProtonDescriptor_GDRTest.java

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -36,8 +36,8 @@ public void setUp() throws Exception {
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@Test
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public void testExample1() throws Exception {
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//firstly read file to molecule
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String filename = "data/mdl/hydroxyamino.mol";
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InputStream ins = this.getClass().getClassLoader().getResourceAsStream(filename);
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String filename = "hydroxyamino.mol";
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InputStream ins = this.getClass().getResourceAsStream(filename);
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MDLV2000Reader reader = new MDLV2000Reader(ins, Mode.STRICT);
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ChemFile chemFile = (ChemFile) reader.read((ChemObject) new ChemFile());
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IChemSequence seq = chemFile.getChemSequence(0);

‎descriptor/qsaratomic/src/test/java/org/openscience/cdk/qsar/descriptors/atomic/RDFProtonDescriptor_GHRTest.java

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -39,8 +39,8 @@ public void setUp() throws Exception {
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@Test
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public void testExample1() throws Exception {
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//firstly read file to molecule
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String filename = "data/mdl/hydroxyamino.mol" + "";
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InputStream ins = this.getClass().getClassLoader().getResourceAsStream(filename);
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String filename = "hydroxyamino.mol" + "";
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InputStream ins = this.getClass().getResourceAsStream(filename);
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MDLV2000Reader reader = new MDLV2000Reader(ins, Mode.STRICT);
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ChemFile chemFile = (ChemFile) reader.read((ChemObject) new ChemFile());
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IChemSequence seq = chemFile.getChemSequence(0);

‎descriptor/qsaratomic/src/test/java/org/openscience/cdk/qsar/descriptors/atomic/RDFProtonDescriptor_GHR_topolTest.java

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -36,8 +36,8 @@ public void setUp() throws Exception {
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@Test
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public void testExample1() throws Exception {
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//firstly read file to molecule
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String filename = "data/mdl/hydroxyamino.mol";
40-
InputStream ins = this.getClass().getClassLoader().getResourceAsStream(filename);
39+
String filename = "hydroxyamino.mol";
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InputStream ins = this.getClass().getResourceAsStream(filename);
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MDLV2000Reader reader = new MDLV2000Reader(ins, Mode.STRICT);
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ChemFile chemFile = (ChemFile) reader.read((ChemObject) new ChemFile());
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IChemSequence seq = chemFile.getChemSequence(0);

‎descriptor/qsaratomic/src/test/java/org/openscience/cdk/qsar/descriptors/atomic/RDFProtonDescriptor_GSRTest.java

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -36,8 +36,8 @@ public void setUp() throws Exception {
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@Test
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public void testExample1() throws Exception {
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//firstly read file to molecule
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String filename = "data/mdl/hydroxyamino.mol";
40-
InputStream ins = this.getClass().getClassLoader().getResourceAsStream(filename);
39+
String filename = "hydroxyamino.mol";
40+
InputStream ins = this.getClass().getResourceAsStream(filename);
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MDLV2000Reader reader = new MDLV2000Reader(ins, Mode.STRICT);
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ChemFile chemFile = (ChemFile) reader.read((ChemObject) new ChemFile());
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IChemSequence seq = chemFile.getChemSequence(0);

‎base/testdata/src/test/resources/data/mdl/hydroxyamino.mol renamed to ‎descriptor/qsaratomic/src/test/resources/org/openscience/cdk/qsar/descriptors/atomic/hydroxyamino.mol

File renamed without changes.

‎storage/ctab/src/test/java/org/openscience/cdk/io/MDLV2000ReaderTest.java

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -292,9 +292,9 @@ public void testFourRing() throws Exception {
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@Test
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public void testHydrozyamino() throws Exception {
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String filename = "data/mdl/hydroxyamino.mol";
295+
String filename = "hydroxyamino.mol";
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logger.info("Testing: " + filename);
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InputStream ins = this.getClass().getClassLoader().getResourceAsStream(filename);
297+
InputStream ins = this.getClass().getResourceAsStream(filename);
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MDLV2000Reader reader = new MDLV2000Reader(ins);
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ChemFile chemFile = reader.read(new ChemFile());
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reader.close();

‎storage/ctab/src/test/resources/org/openscience/cdk/io/hydroxyamino.mol

Lines changed: 66 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,66 @@
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1-(hydroxy(oxido)amino)-2-methylanthra-9,10-quinone
2+
DAtclserve10200012203D 0 0.00000 0.00000NCI NS
3+
4+
29 31 0 0 0 0 0 0 0 0 2 V2000
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0.0000 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
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0.5400 -0.6600 -0.8800 N 0 3 0 0 0 0 0 0 0 0 0 0
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1.0600 -0.2000 -1.8800 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.2000 -4.2600 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.9000 -5.0000 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.6800 -4.1800 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.7200 -2.7600 -0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5200 -2.0400 -0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.3800 -4.9800 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.6200 -4.3200 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.6800 -2.9200 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.5000 -2.1800 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.2600 -2.8400 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.0200 -2.0200 -0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.0800 -0.8000 -0.5600 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.8600 -6.2000 -0.0800 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.4400 -4.8400 -0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7600 -4.1200 -0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7000 -2.7200 -0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9600 -1.9600 -1.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.3405 -6.0452 0.1734 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.5158 -4.8808 0.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.6240 -2.4184 0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.5457 -1.1149 -0.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4047 -5.9054 -0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6992 -4.6308 -0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1022 -1.2656 -0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.8985 -1.4278 -1.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7855 -2.6400 -1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0 0 0 0
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2 3 2 0 0 0 0
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4 5 1 0 0 0 0
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5 6 1 0 0 0 0
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6 7 2 0 0 0 0
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7 8 1 0 0 0 0
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2 8 1 0 0 0 0
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4 9 2 0 0 0 0
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9 10 1 0 0 0 0
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10 11 2 0 0 0 0
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11 12 1 0 0 0 0
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12 13 2 0 0 0 0
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4 13 1 0 0 0 0
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13 14 1 0 0 0 0
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7 14 1 0 0 0 0
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14 15 2 0 0 0 0
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5 16 2 0 0 0 0
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6 17 1 0 0 0 0
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17 18 2 0 0 0 0
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18 19 1 0 0 0 0
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8 19 2 0 0 0 0
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19 20 1 0 0 0 0
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9 21 1 0 0 0 0
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10 22 1 0 0 0 0
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11 23 1 0 0 0 0
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12 24 1 0 0 0 0
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17 25 1 0 0 0 0
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18 26 1 0 0 0 0
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20 27 1 0 0 0 0
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20 28 1 0 0 0 0
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20 29 1 0 0 0 0
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M CHG 2 1 -1 2 1
66+
M END

‎storage/io/src/test/resources/org/openscience/cdk/io/reserpine.mol renamed to ‎storage/ctab/src/test/resources/org/openscience/cdk/io/reserpine.mol

File renamed without changes.

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