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Example 1 with Polymer

use of model.Polymer in project Smiles2Monomers by yoann-dufresne.

the class IsomorphismTests method notMatchingAromaticTest.

@Test
public void notMatchingAromaticTest() {
    Polymer pep = new Polymer(0, "", "SC1CCCCC1", null);
    List<MappedChain> mbs = Isomorphism.searchAChain(this.bloc, pep, MatchingType.STRONG);
    Assert.assertFalse(mbs.size() > 0);
}
Also used : MappedChain(algorithms.isomorphism.chains.MappedChain) Polymer(model.Polymer) Test(org.junit.Test)

Example 2 with Polymer

use of model.Polymer in project Smiles2Monomers by yoann-dufresne.

the class IsomorphismTests method lightMatchingAromaticTest.

@Test
public void lightMatchingAromaticTest() {
    Polymer pep = new Polymer(0, "", "SC1CCCCC1", null);
    List<MappedChain> mbs = Isomorphism.searchAChain(this.bloc, pep, MatchingType.LIGHT);
    Assert.assertTrue(mbs.size() > 0);
}
Also used : MappedChain(algorithms.isomorphism.chains.MappedChain) Polymer(model.Polymer) Test(org.junit.Test)

Example 3 with Polymer

use of model.Polymer in project Smiles2Monomers by yoann-dufresne.

the class IsomorphismTests method setUp.

@Before
public void setUp() throws Exception {
    // Database
    Monomer[] monos = new Monomer[1];
    Polymer pepTest = new Polymer(0, "malformin A1", "O=C1NC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC1CSSC2)C(C)CC)CC(C)C)C(C)C", monos);
    // Extensions
    IAtom a = new Atom("C");
    IBond b1 = new Bond(new Atom("S"), a, Order.SINGLE);
    this.ext1 = new Extension(b1);
    a = new Atom("C");
    IAtom a2 = new Atom("C");
    IBond b2 = new Bond(a, a2, Order.SINGLE);
    this.ext2 = new Extension(b2);
    // Mapped blocs
    this.mb0 = new MappedChain(pepTest, null, new ArrayList<Integer>(), new ArrayList<Integer>(), new ArrayList<MatchingType>(), new HashMap<Integer, Integer>());
    // For blocs Tests
    this.bloc = new Chain("S,0,c,0,0,-1,-1;c,0,c,0,0,-1,1");
}
Also used : Extension(algorithms.isomorphism.chains.Extension) MappedChain(algorithms.isomorphism.chains.MappedChain) Chain(algorithms.isomorphism.chains.Chain) MappedChain(algorithms.isomorphism.chains.MappedChain) HashMap(java.util.HashMap) IBond(org.openscience.cdk.interfaces.IBond) ArrayList(java.util.ArrayList) Polymer(model.Polymer) Monomer(model.Monomer) Bond(org.openscience.cdk.Bond) IBond(org.openscience.cdk.interfaces.IBond) IAtom(org.openscience.cdk.interfaces.IAtom) Atom(org.openscience.cdk.silent.Atom) IAtom(org.openscience.cdk.interfaces.IAtom) Before(org.junit.Before)

Example 4 with Polymer

use of model.Polymer in project Smiles2Monomers by yoann-dufresne.

the class IsomorphismTests method matchingAromaticTest.

@Test
public void matchingAromaticTest() {
    Polymer pep = new Polymer(0, "", "Sc1ccccc1", null);
    List<MappedChain> mbs = Isomorphism.searchAChain(this.bloc, pep, MatchingType.STRONG);
    Assert.assertTrue(mbs.size() > 0);
}
Also used : MappedChain(algorithms.isomorphism.chains.MappedChain) Polymer(model.Polymer) Test(org.junit.Test)

Example 5 with Polymer

use of model.Polymer in project Smiles2Monomers by yoann-dufresne.

the class TreeWidthTests method test.

@Test
public void test() {
    MolTreeWidth mtw = new MolTreeWidth();
    Polymer pep = null;
    try {
        pep = this.pepDB.getObject("250");
    } catch (NullPointerException e) {
        e.printStackTrace();
    }
    try {
        assertEquals(2, mtw.calculateTreeWidth(SmilesConverter.conv.transform(pep.getSmiles())));
    } catch (InvalidSmilesException e) {
        System.err.println("Impossible to parse smiles");
    }
}
Also used : Polymer(model.Polymer) InvalidSmilesException(org.openscience.cdk.exception.InvalidSmilesException) Test(org.junit.Test)

Aggregations

Polymer (model.Polymer)12 MonomersDB (db.MonomersDB)5 PolymersDB (db.PolymersDB)5 PolymersJsonLoader (io.loaders.json.PolymersJsonLoader)5 MappedChain (algorithms.isomorphism.chains.MappedChain)4 Test (org.junit.Test)4 InvalidSmilesException (org.openscience.cdk.exception.InvalidSmilesException)4 Monomer (model.Monomer)3 MonomersJsonLoader (io.loaders.json.MonomersJsonLoader)2 HashMap (java.util.HashMap)2 Before (org.junit.Before)2 IMolecule (org.openscience.cdk.interfaces.IMolecule)2 MonomericSpliting (algorithms.MonomericSpliting)1 Planarity (algorithms.Planarity)1 ResidueCreator (algorithms.ResidueCreator)1 Chain (algorithms.isomorphism.chains.Chain)1 ChainLearning (algorithms.isomorphism.chains.ChainLearning)1 ChainsDB (algorithms.isomorphism.chains.ChainsDB)1 Extension (algorithms.isomorphism.chains.Extension)1 Coverage (algorithms.utils.Coverage)1