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//
// Copyright (C) 2020 Greg Landrum and T5 Informatics GmbH
//
//
package org.RDKit;
import static org.junit.Assert.*;
import org.junit.Test;
public class MolEnumeratorTests extends GraphMolTest {
@Test
public void linkNodes() {
RWMol mol = RWMol.MolFromMolBlock("one linknode\n"+
" Mrv2007 06222005102D \n"+
"\n"+
" 0 0 0 0 0 999 V3000\n"+
"M V30 BEGIN CTAB\n"+
"M V30 COUNTS 6 6 0 0 0\n"+
"M V30 BEGIN ATOM\n"+
"M V30 1 C 8.25 12.1847 0 0\n"+
"M V30 2 C 6.9164 12.9547 0 0\n"+
"M V30 3 C 6.9164 14.4947 0 0\n"+
"M V30 4 C 9.5836 14.4947 0 0\n"+
"M V30 5 C 9.5836 12.9547 0 0\n"+
"M V30 6 O 8.25 10.6447 0 0\n"+
"M V30 END ATOM\n"+
"M V30 BEGIN BOND\n"+
"M V30 1 1 1 2\n"+
"M V30 2 1 2 3\n"+
"M V30 3 1 4 5\n"+
"M V30 4 1 1 5\n"+
"M V30 5 1 3 4\n"+
"M V30 6 1 1 6\n"+
"M V30 END BOND\n"+
"M V30 LINKNODE 1 4 2 1 2 1 5\n"+
"M V30 END CTAB\n"+
"M END");
MolEnumeratorParams ps = RDKFuncs.getLinkNodeParams();
MolBundle bndl = RDKFuncs.enumerate(mol,ps);
assertEquals(bndl.size(),4);
bndl.delete();
mol.delete();
}
@Test
public void positionVariation() {
RWMol mol = RWMol.MolFromMolBlock("one variable attachment\n"+
" Mrv2007 06232015292D \n"+
"\n"+
" 0 0 0 0 0 999 V3000\n"+
"M V30 BEGIN CTAB\n"+
"M V30 COUNTS 9 8 0 0 0\n"+
"M V30 BEGIN ATOM\n"+
"M V30 1 C -1.7083 2.415 0 0\n"+
"M V30 2 C -3.042 1.645 0 0\n"+
"M V30 3 C -3.042 0.105 0 0\n"+
"M V30 4 N -1.7083 -0.665 0 0\n"+
"M V30 5 C -0.3747 0.105 0 0\n"+
"M V30 6 C -0.3747 1.645 0 0\n"+
"M V30 7 * -0.8192 1.3883 0 0\n"+
"M V30 8 O -0.8192 3.6983 0 0\n"+
"M V30 9 C 0.5145 4.4683 0 0\n"+
"M V30 END ATOM\n"+
"M V30 BEGIN BOND\n"+
"M V30 1 1 1 2\n"+
"M V30 2 2 2 3\n"+
"M V30 3 1 3 4\n"+
"M V30 4 2 4 5\n"+
"M V30 5 1 5 6\n"+
"M V30 6 2 1 6\n"+
"M V30 7 1 7 8 ENDPTS=(3 1 5 6) ATTACH=ANY\n"+
"M V30 8 1 8 9\n"+
"M V30 END BOND\n"+
"M V30 END CTAB\n"+
"M END");
MolEnumeratorParams ps = RDKFuncs.getPositionVariationParams();
MolBundle bndl = RDKFuncs.enumerate(mol,ps);
assertEquals(bndl.size(),3);
mol.delete();
}
@Test
public void enumerateMolecule() {
RWMol mol = RWMol.MolFromMolBlock("one linknode\n"+
" Mrv2007 06222005102D \n"+
"\n"+
" 0 0 0 0 0 999 V3000\n"+
"M V30 BEGIN CTAB\n"+
"M V30 COUNTS 6 6 0 0 0\n"+
"M V30 BEGIN ATOM\n"+
"M V30 1 C 8.25 12.1847 0 0\n"+
"M V30 2 C 6.9164 12.9547 0 0\n"+
"M V30 3 C 6.9164 14.4947 0 0\n"+
"M V30 4 C 9.5836 14.4947 0 0\n"+
"M V30 5 C 9.5836 12.9547 0 0\n"+
"M V30 6 O 8.25 10.6447 0 0\n"+
"M V30 END ATOM\n"+
"M V30 BEGIN BOND\n"+
"M V30 1 1 1 2\n"+
"M V30 2 1 2 3\n"+
"M V30 3 1 4 5\n"+
"M V30 4 1 1 5\n"+
"M V30 5 1 3 4\n"+
"M V30 6 1 1 6\n"+
"M V30 END BOND\n"+
"M V30 LINKNODE 1 4 2 1 2 1 5\n"+
"M V30 END CTAB\n"+
"M END");
MolBundle bndl = RDKFuncs.enumerate(mol);
assertEquals(bndl.size(),4);
bndl.delete();
mol.delete();
}
@Test
public void enumerateEmpty() {
RWMol mol = RWMol.MolFromMolBlock("no linknodes\n"+
" Mrv2007 06222005102D \n"+
"\n"+
" 0 0 0 0 0 999 V3000\n"+
"M V30 BEGIN CTAB\n"+
"M V30 COUNTS 6 6 0 0 0\n"+
"M V30 BEGIN ATOM\n"+
"M V30 1 C 8.25 12.1847 0 0\n"+
"M V30 2 C 6.9164 12.9547 0 0\n"+
"M V30 3 C 6.9164 14.4947 0 0\n"+
"M V30 4 C 9.5836 14.4947 0 0\n"+
"M V30 5 C 9.5836 12.9547 0 0\n"+
"M V30 6 O 8.25 10.6447 0 0\n"+
"M V30 END ATOM\n"+
"M V30 BEGIN BOND\n"+
"M V30 1 1 1 2\n"+
"M V30 2 1 2 3\n"+
"M V30 3 1 4 5\n"+
"M V30 4 1 1 5\n"+
"M V30 5 1 3 4\n"+
"M V30 6 1 1 6\n"+
"M V30 END BOND\n"+
"M V30 END CTAB\n"+
"M END");
MolBundle bndl = RDKFuncs.enumerate(mol);
assertEquals(bndl.size(),0);
bndl.delete();
mol.delete();
}
public static void main(String args[]) {
org.junit.runner.JUnitCore.main("org.RDKit.MolEnumeratorTests");
}
}
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