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Add MolEnumerator to C# (#6542)

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* Include enumerator in C# wrappers

* Add MolBundle to C# and create test
This commit is contained in:
Gareth Jones
2023-07-13 04:43:56 -06:00
committed by greg landrum
parent 7d824f5af4
commit 8fac924710
2 changed files with 52 additions and 0 deletions
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4
Code/JavaWrappers/csharp_wrapper/GraphMolCSharp.i
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@@ -159,6 +159,8 @@ typedef unsigned long long int uintmax_t;
%shared_ptr(RDKit::QueryAtom)
%shared_ptr(RDKit::QueryBond)
%shared_ptr(RDKit::QueryOps)
%shared_ptr(RDKit::MolBundle)
%shared_ptr(RDKit::FixedMolSizeMolBundle)
%shared_ptr(RDKit::MolSanitizeException)
%shared_ptr(RDKit::AtomSanitizeException)
%shared_ptr(RDKit::AtomValenceException)
@@ -206,6 +208,7 @@ typedef unsigned long long int uintmax_t;
%include "../QueryAtom.i"
%include "../QueryBond.i"
%include "../QueryOps.i"
%include "../MolBundle.i"
%include "../MonomerInfo.i"
%include "../PeriodicTable.i"
%include "../SanitException.i"
@@ -237,6 +240,7 @@ typedef unsigned long long int uintmax_t;
%include "../SubstructLibrary.i"
%include "../ScaffoldNetwork.i"
%include "../TautomerQuery.i"
%include "../MolEnumerator.i"
%include "../SubstanceGroup.i"
%include "../MolHash.i"
%include "../Abbreviations.i"

48
Code/JavaWrappers/csharp_wrapper/RDKitCSharpTest/MolEnumeratorTest.cs Normal file
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@@ -0,0 +1,48 @@
using GraphMolWrap;
using Xunit;
namespace RdkitTests
{
public class MolEnumeratorTest
{
[Fact]
public void TestEnumerator()
{
var block = @"
Mrv2008 07102308312D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 10 8 0 0 0
M V30 BEGIN ATOM
M V30 1 C -4.2917 4.9984 0 0
M V30 2 C -5.6253 4.2284 0 0
M V30 3 C -5.6253 2.6883 0 0
M V30 4 C -4.2917 1.9183 0 0
M V30 5 C -2.958 2.6883 0 0
M V30 6 C -2.958 4.2284 0 0
M V30 7 * -3.6248 4.6134 0 0
M V30 8 Cl -3.6248 6.9234 0 0
M V30 9 * -5.6253 3.4583 0 0
M V30 10 Cl -7.2521 3.4583 0 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 2 2 3
M V30 3 1 3 4
M V30 4 2 4 5
M V30 5 1 5 6
M V30 6 2 1 6
M V30 7 1 7 8 ENDPTS=(2 1 6) ATTACH=ANY
M V30 8 1 9 10 ENDPTS=(2 2 3) ATTACH=ANY
M V30 END BOND
M V30 END CTAB
M END
";
var mol = RWMol.MolFromMolBlock(block);
var bundle = RDKFuncs.enumerate(mol);
Assert.Equal(4U, bundle.size());
}
}
}