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ScsrHbondMrvError (#8646)

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* fix MRV for Hbonds

* add test file

* add test file

* enforce chirality in DistGeom catch test

* Added test for correct hbond retention

* removed debug print statement

* retrigger checks

* testing  java AromaticTests

* testing java aromaticTests

* removed testing code
This commit is contained in:
tadhurst-cdd
2025-09-29 10:30:50 -05:00
committed by GitHub
parent 24b2039040
commit f00a8cbb4c
9 changed files with 818 additions and 9 deletions
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17
Code/JavaWrappers/gmwrapper/src-test/org/RDKit/AromaticTests.java
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@@ -31,6 +31,7 @@
* OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
*/
package org.RDKit;
import static org.junit.Assert.*;
import java.io.*;
@@ -44,14 +45,14 @@ public class AromaticTests extends GraphMolTest {
@Test
public void testAromaticRegression() throws Exception {
String filePath = getFilePath("aromat_regress.txt");
performAromaticTest(filePath,0);
performAromaticTest(filePath, 0);
}
@Test
public void testNCIAromaticRegression() throws Exception {
String filePath = getFilePath("NCI_aromat_regress.txt");
// assertEquals(filePath,"foo");
performAromaticTest(filePath,0);
performAromaticTest(filePath, 0);
}
public void performAromaticTest(String filePath, int expectedFailures) throws Exception {
@@ -74,13 +75,14 @@ public class AromaticTests extends GraphMolTest {
}
}
}
assertEquals("More than " + expectedFailures + " on file " + filePath, expectedFailures, nFailed);
assertEquals("More than " + expectedFailures + " on file " + filePath,
expectedFailures, nFailed);
}
public String getFilePath(String fileName) {
File base = getRdBase();
File testFileDir = new File(base, "rdkit" + File.separator + "Chem" + File.separator + "test_data");
File testFileDir = new File(base, "rdkit" + File.separator + "Chem" +
File.separator + "test_data");
return testFileDir.getAbsolutePath() + File.separator + fileName;
}
@@ -88,7 +90,7 @@ public class AromaticTests extends GraphMolTest {
String smi1;
String smi2;
int numAromatics;
int[] aromaticIdx;
int[] aromaticIdx;
int lineNo;
public AromaticTestEntry(int lineNo, String[] line) {
@@ -100,7 +102,8 @@ public class AromaticTests extends GraphMolTest {
// Catch a null string
String[] aromatics = aromaticList.length() > 0 ? aromaticList.split(",")
: new String[0];
assertTrue("bad test line at " + lineNo, aromatics.length == numAromatics || smi2.equals("FAIL"));
assertTrue("bad test line at " + lineNo, aromatics.length == numAromatics ||
smi2.equals("FAIL"));
aromaticIdx = new int[aromatics.length];
for (int i = 0; i < aromatics.length; i++)
aromaticIdx[i] = Integer.parseInt(aromatics[i].trim());