Add some ExplicitBitVect operations to Swig (#7204)

2026-06-07 22:44:25 +08:00 · 2024-03-02 21:55:37 -07:00
parent fdaf27d8af
commit 3278ac79f4
2 changed files with 76 additions and 0 deletions
--- a/Code/JavaWrappers/csharp_wrapper/RDKitCSharpTest/ExplicitBitVectTest.cs
+++ b/Code/JavaWrappers/csharp_wrapper/RDKitCSharpTest/ExplicitBitVectTest.cs
@@ -0,0 +1,60 @@
+using System;
+using System.Collections.Generic;
+using System.Linq;
+using System.Text;
+using System.Threading.Tasks;
+using GraphMolWrap;
+using Xunit;
+
+namespace RdkitTests
+{
+    public class ExplicitBitVectTest
+    {
+        [Fact]
+        public void TestBitOps()
+        {
+            var mol1 = RWMol.MolFromSmiles("c1ccccc1");
+            var mol2 = RWMol.MolFromSmiles("c1ccccn1");
+            var fp1 = RDKFuncs.getMorganFingerprintAsBitVect(mol1, 2, 1024);
+            var fp2 = RDKFuncs.getMorganFingerprintAsBitVect(mol2, 2, 1024);
+
+            var fp1OnBits = fp1.getOnBits();
+            var fp2OnBits = fp2.getOnBits();
+
+            var nCommon = 0;
+            var n1 = fp1OnBits.Count;
+            var n2 = fp2OnBits.Count;
+            foreach (var bit1 in fp1OnBits)
+            {
+                foreach (var bit2 in fp2OnBits)
+                {
+                    if (bit1 == bit2)
+                    {
+                        nCommon++;
+                    }
+                }
+            }
+
+            ExplicitBitVect andFp = new();
+            andFp.copy(fp1);
+            Assert.Equal(n1, Convert.ToInt32(andFp.getNumOnBits()));
+            andFp.andOperator(fp2);
+            Assert.Equal(nCommon, Convert.ToInt32(andFp.getNumOnBits()));
+
+            ExplicitBitVect orFp = new();
+            orFp.copy(fp1);
+            Assert.Equal(n1, Convert.ToInt32(orFp.getNumOnBits()));
+            orFp.orOperator(fp2);
+            Assert.Equal(n1 + n2 - nCommon, Convert.ToInt32(orFp.getNumOnBits()));
+
+            ExplicitBitVect xorFp = new();
+            xorFp.copy(fp1);
+            Assert.Equal(n1, Convert.ToInt32(xorFp.getNumOnBits()));
+            xorFp.xorOperator(fp2);
+            Assert.Equal(n1 + n2 - nCommon*2, Convert.ToInt32(xorFp.getNumOnBits()));
+
+
+            
+        }
+    }
+}