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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()));
}
}
}
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