@Test
public void testMDMoleculeCustomization() {
StringWriter writer = new StringWriter();
CMLWriter cmlWriter = new CMLWriter(writer);
cmlWriter.registerCustomizer(new MDMoleculeCustomizer());
try {
IAtomContainer molecule = makeMDBenzene();
cmlWriter.write(molecule);
} catch (Exception exception) {
logger.error("Error while creating an CML2 file: ", exception.getMessage());
logger.debug(exception);
Assert.fail(exception.getMessage());
}
String cmlContent = writer.toString();
logger.debug("****************************** testMDMoleculeCustomization()");
logger.debug(cmlContent);
logger.debug("******************************");
// System.out.println("****************************** testMDMoleculeCustomization()");
// System.out.println(cmlContent);
// System.out.println("******************************");
Assert.assertTrue(cmlContent.indexOf("xmlns:md") != -1);
Assert.assertTrue(cmlContent.indexOf("md:residue\"") != -1);
Assert.assertTrue(cmlContent.indexOf("md:resNumber\"") != -1);
Assert.assertTrue(cmlContent.indexOf("md:chargeGroup\"") != -1);
Assert.assertTrue(cmlContent.indexOf("md:cgNumber\"") != -1);
Assert.assertTrue(cmlContent.indexOf("md:switchingAtom\"") != -1);
}
/**
* Selects an optimum edge for elimination in structures without N2 nodes.
*
* <p>This might be severely broken! Would have helped if there was an explanation of how this
* algorithm worked.
*
* @param ring
* @param molecule
*/
private IBond checkEdges(IRing ring, IAtomContainer molecule) {
IRing r1, r2;
IRingSet ringSet = ring.getBuilder().newInstance(IRingSet.class);
IBond bond;
int minMaxSize = Integer.MAX_VALUE;
int minMax = 0;
logger.debug("Molecule: " + molecule);
Iterator<IBond> bonds = ring.bonds().iterator();
while (bonds.hasNext()) {
bond = (IBond) bonds.next();
molecule.removeElectronContainer(bond);
r1 = getRing(bond.getAtom(0), molecule);
r2 = getRing(bond.getAtom(1), molecule);
logger.debug("checkEdges: " + bond);
if (r1.getAtomCount() > r2.getAtomCount()) {
ringSet.addAtomContainer(r1);
} else {
ringSet.addAtomContainer(r2);
}
molecule.addBond(bond);
}
for (int i = 0; i < ringSet.getAtomContainerCount(); i++) {
if (((IRing) ringSet.getAtomContainer(i)).getBondCount() < minMaxSize) {
minMaxSize = ((IRing) ringSet.getAtomContainer(i)).getBondCount();
minMax = i;
}
}
return (IBond) ring.getElectronContainer(minMax);
}
/**
* Starts the reading of the CML file. Whenever a new Molecule is read, a event is thrown to the
* ReaderListener.
*/
public void process() throws CDKException {
logger.debug("Started parsing from input...");
try {
parser.setFeature("http://xml.org/sax/features/validation", false);
logger.info("Deactivated validation");
} catch (SAXException e) {
logger.warn("Cannot deactivate validation.");
}
parser.setContentHandler(new EventCMLHandler(this, builder));
parser.setEntityResolver(new CMLResolver());
parser.setErrorHandler(new CMLErrorHandler());
try {
logger.debug("Parsing from Reader");
parser.parse(new InputSource(input));
} catch (IOException e) {
String error = "Error while reading file: " + e.getMessage();
logger.error(error);
logger.debug(e);
throw new CDKException(error, e);
} catch (SAXParseException saxe) {
SAXParseException spe = (SAXParseException) saxe;
String error = "Found well-formedness error in line " + spe.getLineNumber();
logger.error(error);
logger.debug(saxe);
throw new CDKException(error, saxe);
} catch (SAXException saxe) {
String error = "Error while parsing XML: " + saxe.getMessage();
logger.error(error);
logger.debug(saxe);
throw new CDKException(error, saxe);
}
}
/**
* Returns the ring that is formed by the atoms in the given vector.
*
* @param vec The vector that contains the atoms of the ring
* @param mol The molecule this ring is a substructure of
* @return The ring formed by the given atoms
*/
private IRing prepareRing(List vec, IAtomContainer mol) {
// add the atoms in vec to the new ring
int atomCount = vec.size();
IRing ring = mol.getBuilder().newInstance(IRing.class, atomCount);
IAtom[] atoms = new IAtom[atomCount];
vec.toArray(atoms);
ring.setAtoms(atoms);
// add the bonds in mol to the new ring
try {
IBond b;
for (int i = 0; i < atomCount - 1; i++) {
b = mol.getBond(atoms[i], atoms[i + 1]);
if (b != null) {
ring.addBond(b);
} else {
logger.error("This should not happen.");
}
}
b = mol.getBond(atoms[0], atoms[atomCount - 1]);
if (b != null) {
ring.addBond(b);
} else {
logger.error("This should not happen either.");
}
} catch (Exception exc) {
logger.debug(exc);
}
logger.debug("found Ring ", ring);
return ring;
}
@Override
public synchronized void setChemFilters(
boolean stereoFilter, boolean fragmentFilter, boolean energyFilter) {
if (getMappingCount() > 0) {
if (energyFilter) {
try {
sortResultsByEnergies();
this.bondEnergiesList = getSortedEnergy();
} catch (CDKException ex) {
Logger.error(Level.SEVERE, null, ex);
}
}
if (fragmentFilter) {
sortResultsByFragments();
this.fragmentSizeList = getSortedFragment();
}
if (stereoFilter) {
try {
sortResultsByStereoAndBondMatch();
this.stereoScoreList = getStereoMatches();
} catch (CDKException ex) {
Logger.error(Level.SEVERE, null, ex);
}
}
}
}
public Point2d getPoint2d() {
Point2d point2d = super.getPoint2d();
if (point2d == null) {
logger.debug("Getting point2d: null");
} else {
logger.debug("Getting point2d: x=" + point2d.x + ", y=" + point2d.y);
}
return point2d;
}
public Point3d getPoint3d() {
Point3d point3d = super.getPoint3d();
if (point3d == null) {
logger.debug("Getting point3d: null");
} else {
logger.debug("Getting point3d: x=" + point3d.x + ", y=" + point3d.y, ", z=" + point3d.z);
}
return point3d;
}
public Object clone() throws CloneNotSupportedException {
Object clone = null;
try {
clone = super.clone();
} catch (Exception exception) {
logger.error("Could not clone DebugAtom: " + exception.getMessage(), exception);
logger.debug(exception);
}
return clone;
}
private boolean isReady() throws CDKException {
try {
return input.ready();
} catch (Exception exception) {
String error = "Unexpected error while reading file: " + exception.getMessage();
logger.error(error);
logger.debug(exception);
throw new CDKException(error, exception);
}
}
/** Returns true if another IMolecule can be read. */
public boolean hasNext() {
if (!nextAvailableIsKnown) {
hasNext = false;
// now try to parse the next Molecule
try {
if ((currentLine = input.readLine()) != null) {
currentFormat = (IChemFormat) MDLFormat.getInstance();
StringBuffer buffer = new StringBuffer();
while (currentLine != null && !currentLine.equals("M END")) {
// still in a molecule
buffer.append(currentLine);
buffer.append(System.getProperty("line.separator"));
currentLine = input.readLine();
// do MDL molfile version checking
if (currentLine.contains("V2000") || currentLine.contains("v2000")) {
currentFormat = (IChemFormat) MDLV2000Format.getInstance();
} else if (currentLine.contains("V3000") || currentLine.contains("v3000")) {
currentFormat = (IChemFormat) MDLV3000Format.getInstance();
}
}
buffer.append(currentLine);
buffer.append(System.getProperty("line.separator"));
logger.debug("MDL file part read: ", buffer);
ISimpleChemObjectReader reader = factory.createReader(currentFormat);
reader.setReader(new StringReader(buffer.toString()));
if (currentFormat instanceof MDLV2000Format) {
reader.addChemObjectIOListener(this);
((MDLV2000Reader) reader).customizeJob();
}
nextMolecule = (IMolecule) reader.read(builder.newInstance(IMolecule.class));
// note that a molecule may have 0 atoms, but still
// be useful (by having SD tags for example), so just
// check for null'ness rather than atom count
hasNext = nextMolecule != null;
// now read the data part
currentLine = input.readLine();
readDataBlockInto(nextMolecule);
} else {
hasNext = false;
}
} catch (Exception exception) {
logger.error("Error while reading next molecule: " + exception.getMessage());
logger.debug(exception);
hasNext = false;
}
if (!hasNext) nextMolecule = null;
nextAvailableIsKnown = true;
}
return hasNext;
}
/**
* Place all hydrogens connected to atoms which have already been laid out.
*
* @param container atom container
* @param bondLength bond length to user
*/
@TestMethod("testBug933572,testH2")
public void placeHydrogens2D(final IAtomContainer container, final double bondLength) {
logger.debug("placing hydrogens on all atoms");
for (IAtom atom : container.atoms()) {
// only place hydrogens for atoms which have coordinates
if (atom.getPoint2d() != null) {
placeHydrogens2D(container, atom, bondLength);
}
}
logger.debug("hydrogen placement complete");
}
private void init() {
boolean success = false;
// If JAXP is prefered (comes with Sun JVM 1.4.0 and higher)
if (!success) {
try {
javax.xml.parsers.SAXParserFactory spf = javax.xml.parsers.SAXParserFactory.newInstance();
spf.setNamespaceAware(true);
javax.xml.parsers.SAXParser saxParser = spf.newSAXParser();
parser = saxParser.getXMLReader();
logger.info("Using JAXP/SAX XML parser.");
success = true;
} catch (ParserConfigurationException | SAXException e) {
logger.warn("Could not instantiate JAXP/SAX XML reader: ", e.getMessage());
logger.debug(e);
}
}
// Aelfred is first alternative.
if (!success) {
try {
parser =
(XMLReader)
this.getClass()
.getClassLoader()
.loadClass("gnu.xml.aelfred2.XmlReader")
.newInstance();
logger.info("Using Aelfred2 XML parser.");
success = true;
} catch (ClassNotFoundException | InstantiationException | IllegalAccessException e) {
logger.warn("Could not instantiate Aelfred2 XML reader!");
logger.debug(e);
}
}
// Xerces is second alternative
if (!success) {
try {
parser =
(XMLReader)
this.getClass()
.getClassLoader()
.loadClass("org.apache.xerces.parsers.SAXParser")
.newInstance();
logger.info("Using Xerces XML parser.");
success = true;
} catch (ClassNotFoundException | InstantiationException | IllegalAccessException e) {
logger.warn("Could not instantiate Xerces XML reader!");
logger.debug(e);
}
}
if (!success) {
logger.error("Could not instantiate any XML parser!");
}
}
/** @cdk.bug 891021 */
@Test
public void testBug891021() throws Exception {
IAtomContainer molecule = null;
String filename = "data/mdl/too.many.rings.mol";
InputStream ins = this.getClass().getClassLoader().getResourceAsStream(filename);
MDLV2000Reader reader = new MDLV2000Reader(ins, Mode.STRICT);
molecule = (IAtomContainer) reader.read((IChemObject) new AtomContainer());
logger.debug("Testing " + filename);
IRingSet ringSet = new SSSRFinder(molecule).findSSSR();
logger.debug("Found ring set of size: " + ringSet.getAtomContainerCount());
Assert.assertEquals(57, ringSet.getAtomContainerCount());
}
private String readLine() throws CDKException {
String line = null;
try {
line = input.readLine();
logger.debug("read line: " + line);
} catch (Exception exception) {
String error = "Unexpected error while reading file: " + exception.getMessage();
logger.error(error);
logger.debug(exception);
throw new CDKException(error, exception);
}
return line;
}
/**
* A unit test for JUnit
*
* @exception Exception Description of the Exception
*/
@Test
public void testResolveOverlap2() throws Exception {
logger.debug("Test case with neither bond nor atom overlap");
String filename = "data/cml/overlaptest2.cml";
InputStream ins = this.getClass().getClassLoader().getResourceAsStream(filename);
CMLReader reader = new CMLReader(ins);
IChemFile chemFile = (IChemFile) reader.read(new ChemFile());
IAtomContainer atomContainer =
(IAtomContainer) ChemFileManipulator.getAllAtomContainers(chemFile).get(0);
// MoleculeViewer2D.display(new AtomContainer(atomContainer), false);
double score = new OverlapResolver().getOverlapScore(atomContainer, new Vector(), new Vector());
Assert.assertEquals(0.0, score, 0.0001);
logger.debug("End of test case with neither bond nor atom overlap");
}
/**
* Generated coordinates for a given ring, which is connected to a spiro ring. The rings share
* exactly one atom.
*
* @param ring The ring to be placed
* @param sharedAtoms The atoms of this ring, also members of another ring, which are already
* placed
* @param sharedAtomsCenter The geometric center of these atoms
* @param ringCenterVector A vector pointing the the center of the new ring
* @param bondLength The standard bondlength
*/
public void placeSpiroRing(
IRing ring,
IAtomContainer sharedAtoms,
Point2d sharedAtomsCenter,
Vector2d ringCenterVector,
double bondLength) {
logger.debug("placeSpiroRing");
double radius = getNativeRingRadius(ring, bondLength);
Point2d ringCenter = new Point2d(sharedAtomsCenter);
ringCenterVector.normalize();
ringCenterVector.scale(radius);
ringCenter.add(ringCenterVector);
double addAngle = 2 * Math.PI / ring.getRingSize();
IAtom startAtom = sharedAtoms.getAtom(0);
// double centerX = ringCenter.x;
// double centerY = ringCenter.y;
// int direction = 1;
IAtom currentAtom = startAtom;
double startAngle =
GeometryTools.getAngle(
startAtom.getPoint2d().x - ringCenter.x, startAtom.getPoint2d().y - ringCenter.y);
/*
* Get one bond connected to the spiro bridge atom.
* It doesn't matter in which direction we draw.
*/
java.util.List bonds = ring.getConnectedBondsList(startAtom);
IBond currentBond = (IBond) bonds.get(0);
Vector atomsToDraw = new Vector();
/*
* Store all atoms to draw in consequtive order relative to the
* chosen bond.
*/
for (int i = 0; i < ring.getBondCount(); i++) {
currentBond = ring.getNextBond(currentBond, currentAtom);
currentAtom = currentBond.getConnectedAtom(currentAtom);
atomsToDraw.addElement(currentAtom);
}
logger.debug("currentAtom " + currentAtom);
logger.debug("startAtom " + startAtom);
atomPlacer.populatePolygonCorners(atomsToDraw, ringCenter, startAngle, addAngle, radius);
}
@Test
public void testReading() throws Exception {
String filename = "data/asn/pubchem/cid1145.xml";
logger.info("Testing: " + filename);
InputStream ins = this.getClass().getClassLoader().getResourceAsStream(filename);
PCCompoundXMLReader reader = new PCCompoundXMLReader(ins);
IMolecule molecule = (IMolecule) reader.read(new Molecule());
Assert.assertNotNull(molecule);
// check atom stuff
Assert.assertEquals(14, molecule.getAtomCount());
Assert.assertEquals("O", molecule.getAtom(0).getSymbol());
Assert.assertEquals(Integer.valueOf(-1), molecule.getAtom(0).getFormalCharge());
Assert.assertEquals("N", molecule.getAtom(1).getSymbol());
Assert.assertEquals(Integer.valueOf(1), molecule.getAtom(1).getFormalCharge());
// check bond stuff
Assert.assertEquals(13, molecule.getBondCount());
Assert.assertNotNull(molecule.getBond(3));
// coordinates
Assert.assertNull(molecule.getAtom(0).getPoint3d());
Point2d point = molecule.getAtom(0).getPoint2d();
Assert.assertNotNull(point);
Assert.assertEquals(3.7320508956909, point.x, 0.00000001);
Assert.assertEquals(0.5, point.y, 0.00000001);
}
private synchronized double calRelation(IReaction reaction, IMappingAlgorithm theory) {
try {
Map<Integer, IAtomContainer> educts =
synchronizedSortedMap(new TreeMap<Integer, IAtomContainer>());
for (int i = 0; i < reaction.getReactantCount(); i++) {
educts.put(i, reaction.getReactants().getAtomContainer(i));
}
Map<Integer, IAtomContainer> products =
synchronizedSortedMap(new TreeMap<Integer, IAtomContainer>());
for (int i = 0; i < reaction.getProductCount(); i++) {
products.put(i, reaction.getProducts().getAtomContainer(i));
}
GameTheoryMatrix EDSH = new GameTheoryMatrix(theory, reaction, removeHydrogen);
IGameTheory gameTheory = make(theory, reaction, removeHydrogen, educts, products, EDSH);
this.reactionBlastMolMapping = gameTheory.getReactionMolMapping();
EDSH.Clear();
return gameTheory.getDelta();
} catch (Exception e) {
logger.error(e);
return -1;
}
}
/**
* Performs the pharmacophore matching.
*
* @param atomContainer The target molecule. Must have 3D coordinates
* @param initializeTarget If <i>true</i>, the target molecule specified in the first argument
* will be analyzed to identify matching pharmacophore groups. If <i>false</i> this is not
* performed. The latter case is only useful when dealing with conformers since for a given
* molecule, all conformers will have the same pharmacophore groups and only the constraints
* will change from one conformer to another.
* @return true is the target molecule contains the query pharmacophore
* @throws org.openscience.cdk.exception.CDKException if the query pharmacophore was not set or
* the query is invalid or if the molecule does not have 3D coordinates
*/
public boolean matches(IAtomContainer atomContainer, boolean initializeTarget)
throws CDKException {
if (!GeometryUtil.has3DCoordinates(atomContainer))
throw new CDKException("Molecule must have 3D coordinates");
if (pharmacophoreQuery == null)
throw new CDKException("Must set the query pharmacophore before matching");
if (!checkQuery(pharmacophoreQuery))
throw new CDKException(
"A problem in the query. Make sure all pharmacophore groups of the same symbol have the same same SMARTS");
String title = (String) atomContainer.getProperty(CDKConstants.TITLE);
if (initializeTarget) pharmacophoreMolecule = getPharmacophoreMolecule(atomContainer);
else {
// even though the atoms comprising the pcore groups are
// constant, their coords will differ, so we need to make
// sure we get the latest set of effective coordinates
for (IAtom iAtom : pharmacophoreMolecule.atoms()) {
PharmacophoreAtom patom = (PharmacophoreAtom) iAtom;
List<Integer> tmpList = new ArrayList<Integer>();
for (int idx : patom.getMatchingAtoms()) tmpList.add(idx);
Point3d coords = getEffectiveCoordinates(atomContainer, tmpList);
patom.setPoint3d(coords);
}
}
if (pharmacophoreMolecule.getAtomCount() < pharmacophoreQuery.getAtomCount()) {
logger.debug("Target [" + title + "] did not match the query SMARTS. Skipping constraints");
return false;
}
mappings = Pattern.findSubstructure(pharmacophoreQuery).matchAll(pharmacophoreMolecule);
// XXX: doing one search then discarding
return mappings.atLeast(1);
}
@Test
public void testLoopProblem() throws Exception {
String filename = "data/mdl/ring_03419.mol";
InputStream ins = this.getClass().getClassLoader().getResourceAsStream(filename);
MDLV2000Reader reader = new MDLV2000Reader(ins, Mode.STRICT);
IAtomContainer molecule = (IAtomContainer) reader.read((IChemObject) new AtomContainer());
logger.debug("Testing " + filename);
IRingSet ringSet = new SSSRFinder(molecule).findSSSR();
logger.debug("Found ring set of size: " + ringSet.getAtomContainerCount());
Assert.assertEquals(12, ringSet.getAtomContainerCount());
for (int f = 0; f < ringSet.getAtomContainerCount(); f++) {
IRing ring = (IRing) ringSet.getAtomContainer(f);
logger.debug("ring: " + toString(ring, molecule));
}
}
/**
* Layout all rings in the given RingSet that are connected to a given Ring
*
* @param rs The RingSet to be searched for rings connected to Ring
* @param ring The Ring for which all connected rings in RingSet are to be layed out.
*/
void placeConnectedRings(IRingSet rs, IRing ring, int handleType, double bondLength) {
IRingSet connectedRings = rs.getConnectedRings(ring);
IRing connectedRing;
IAtomContainer sharedAtoms;
int sac;
Point2d oldRingCenter, sharedAtomsCenter, tempPoint;
Vector2d tempVector, oldRingCenterVector, newRingCenterVector;
// logger.debug(rs.reportRingList(molecule));
for (IAtomContainer container : connectedRings.atomContainers()) {
connectedRing = (IRing) container;
if (!connectedRing.getFlag(CDKConstants.ISPLACED)) {
// logger.debug(ring.toString(molecule));
// logger.debug(connectedRing.toString(molecule));
sharedAtoms = AtomContainerManipulator.getIntersection(ring, connectedRing);
sac = sharedAtoms.getAtomCount();
logger.debug("placeConnectedRings-> connectedRing: " + (ring.toString()));
if ((sac == 2 && handleType == FUSED)
|| (sac == 1 && handleType == SPIRO)
|| (sac > 2 && handleType == BRIDGED)) {
sharedAtomsCenter = GeometryTools.get2DCenter(sharedAtoms);
oldRingCenter = GeometryTools.get2DCenter(ring);
tempVector = (new Vector2d(sharedAtomsCenter));
newRingCenterVector = new Vector2d(tempVector);
newRingCenterVector.sub(new Vector2d(oldRingCenter));
oldRingCenterVector = new Vector2d(newRingCenterVector);
logger.debug(
"placeConnectedRing -> tempVector: "
+ tempVector
+ ", tempVector.length: "
+ tempVector.length());
logger.debug("placeConnectedRing -> bondCenter: " + sharedAtomsCenter);
logger.debug(
"placeConnectedRing -> oldRingCenterVector.length(): "
+ oldRingCenterVector.length());
logger.debug(
"placeConnectedRing -> newRingCenterVector.length(): "
+ newRingCenterVector.length());
tempPoint = new Point2d(sharedAtomsCenter);
tempPoint.add(newRingCenterVector);
placeRing(connectedRing, sharedAtoms, sharedAtomsCenter, newRingCenterVector, bondLength);
connectedRing.setFlag(CDKConstants.ISPLACED, true);
placeConnectedRings(rs, connectedRing, handleType, bondLength);
}
}
}
}
/**
* The method returns partial charges assigned to an heavy atom through MMFF94 method. It is
* needed to call the addExplicitHydrogensToSatisfyValency method from the class
* tools.HydrogenAdder.
*
* @param atom The IAtom for which the DescriptorValue is requested
* @param org AtomContainer
* @return partial charge of parameter atom
*/
@Override
public DescriptorValue calculate(IAtom atom, IAtomContainer org) {
if (atom.getProperty(CHARGE_CACHE) == null) {
IAtomContainer copy;
try {
copy = org.clone();
} catch (CloneNotSupportedException e) {
return new DescriptorValue(
getSpecification(),
getParameterNames(),
getParameters(),
new DoubleResult(Double.NaN),
NAMES);
}
for (IAtom a : org.atoms()) {
if (a.getImplicitHydrogenCount() == null || a.getImplicitHydrogenCount() != 0) {
logger.error("Hydrogens must be explict for MMFF charge calculation");
return new DescriptorValue(
getSpecification(),
getParameterNames(),
getParameters(),
new DoubleResult(Double.NaN),
NAMES);
}
}
if (!mmff.assignAtomTypes(copy))
logger.warn("One or more atoms could not be assigned an MMFF atom type");
mmff.partialCharges(copy);
mmff.clearProps(copy);
// cache charges
for (int i = 0; i < org.getAtomCount(); i++) {
org.getAtom(i).setProperty(CHARGE_CACHE, copy.getAtom(i).getCharge());
}
}
return new DescriptorValue(
getSpecification(),
getParameterNames(),
getParameters(),
new DoubleResult(atom.getProperty(CHARGE_CACHE, Double.class)),
NAMES);
}
/**
* A unit test for JUnit
*
* @exception Exception Description of the Exception
*/
@Test
public void testResolveOverlap5() throws Exception {
double overlapScore = 0;
logger.debug("Test case with atom clash");
IAtomContainer atomContainer =
new SmilesParser(DefaultChemObjectBuilder.getInstance())
.parseSmiles("OC4C(N2C1=C(C(=NC(=N1)SC)SC)C3=C2N=CN=C3N)OC(C4O)CO");
StructureDiagramGenerator sdg = new StructureDiagramGenerator();
sdg.setMolecule(new AtomContainer(atomContainer));
sdg.generateCoordinates();
atomContainer = sdg.getMolecule();
OverlapResolver or = new OverlapResolver();
overlapScore = or.resolveOverlap(atomContainer, null);
// MoleculeViewer2D.display(new AtomContainer(atomContainer), true);
Assert.assertEquals(0.0, overlapScore, 0.0001);
logger.debug("End of test case with atom clash");
}
/**
* @param removeHydrogen
* @param reaction
* @param algorithm
*/
public CalculationProcess(
boolean removeHydrogen, IReaction reaction, IMappingAlgorithm algorithm) {
/*
* This case handles rings cases where 6 membered ring reduces to 5 membered rings Example KEGG reaction R01432
* of Isomerase class
*/
super(reaction);
// System.out.println("I am CalculationProcess");
this.removeHydrogen = removeHydrogen;
logger.debug("\n|++++++++++++++++++++++++++++|");
logger.debug("Performing Atom-Atom Mapping ....... " + reaction.getID() + " .......");
logger.debug("\n|++++++++++++++++++++++++++++|");
this.algorithm = algorithm;
run();
}
/**
* A unit test for JUnit
*
* @exception Exception Description of the Exception
*/
@Test
public void testResolveOverlap4() throws Exception {
double overlapScore = 0;
logger.debug("Test case with atom clash");
String filename = "data/cml/overlaptest.cml";
InputStream ins = this.getClass().getClassLoader().getResourceAsStream(filename);
CMLReader reader = new CMLReader(ins);
IChemFile chemFile = (IChemFile) reader.read(new ChemFile());
IAtomContainer atomContainer =
(IAtomContainer) ChemFileManipulator.getAllAtomContainers(chemFile).get(0);
// MoleculeViewer2D.display(new AtomContainer(atomContainer), false);
OverlapResolver or = new OverlapResolver();
overlapScore = or.resolveOverlap(atomContainer, null);
// MoleculeViewer2D.display(new AtomContainer(atomContainer), false);
Assert.assertEquals(0.0, overlapScore, 0.0001);
logger.debug("End of test case with atom clash");
}
/**
* Validate the Tolerance Range of this IMolecularFormula.
*
* @param formula Parameter is the IMolecularFormula
* @return A double value meaning 1.0 True, 0.0 False
*/
public double validate(IMolecularFormula formula) throws CDKException {
logger.info("Start validation of ", formula);
double totalExactMass = MolecularFormulaManipulator.getTotalExactMass(formula);
if (Math.abs(totalExactMass - mass) > tolerance) return 0.0;
else return 1.0;
}
private void readDataBlockInto(IMolecule m) throws IOException {
String fieldName = null;
while (currentLine != null && !(currentLine.trim().equals("$$$$"))) {
logger.debug("looking for data header: ", currentLine);
String str = new String(currentLine);
if (str.startsWith("> ")) {
fieldName = extractFieldName(fieldName, str);
str = skipOtherFieldHeaderLines(str);
String data = extractFieldData(str);
if (fieldName != null) {
logger.info("fieldName, data: ", fieldName, ", ", data);
m.setProperty(fieldName, data);
}
}
currentLine = input.readLine();
}
}
private String skipOtherFieldHeaderLines(String str) throws IOException {
while (str.startsWith("> ")) {
logger.debug("data header line: ", currentLine);
currentLine = input.readLine();
str = new String(currentLine);
}
return str;
}
/**
* Initiate process. It is needed to call the addExplicitHydrogensToSatisfyValency from the class
* tools.HydrogenAdder.
*
* @param reactants reactants of the reaction
* @param agents agents of the reaction (Must be in this case null)
* @exception CDKException Description of the Exception
*/
@TestMethod("testInitiate_IMoleculeSet_IMoleculeSet")
public IReactionSet initiate(IMoleculeSet reactants, IMoleculeSet agents) throws CDKException {
logger.debug("initiate reaction: HeterolyticCleavagePBReaction");
if (reactants.getMoleculeCount() != 1) {
throw new CDKException("HeterolyticCleavagePBReaction only expects one reactant");
}
if (agents != null) {
throw new CDKException("HeterolyticCleavagePBReaction don't expects agents");
}
IReactionSet setOfReactions =
DefaultChemObjectBuilder.getInstance().newInstance(IReactionSet.class);
IMolecule reactant = reactants.getMolecule(0);
/* if the parameter hasActiveCenter is not fixed yet, set the active centers*/
IParameterReact ipr = super.getParameterClass(SetReactionCenter.class);
if (ipr != null && !ipr.isSetParameter()) setActiveCenters(reactant);
Iterator<IBond> bondis = reactant.bonds().iterator();
while (bondis.hasNext()) {
IBond bondi = bondis.next();
IAtom atom1 = bondi.getAtom(0);
IAtom atom2 = bondi.getAtom(1);
if (bondi.getFlag(CDKConstants.REACTIVE_CENTER)
&& bondi.getOrder() != IBond.Order.SINGLE
&& atom1.getFlag(CDKConstants.REACTIVE_CENTER)
&& atom2.getFlag(CDKConstants.REACTIVE_CENTER)
&& (atom1.getFormalCharge() == CDKConstants.UNSET ? 0 : atom1.getFormalCharge()) == 0
&& (atom2.getFormalCharge() == CDKConstants.UNSET ? 0 : atom2.getFormalCharge()) == 0
&& reactant.getConnectedSingleElectronsCount(atom1) == 0
&& reactant.getConnectedSingleElectronsCount(atom2) == 0) {
/**/
for (int j = 0; j < 2; j++) {
ArrayList<IAtom> atomList = new ArrayList<IAtom>();
if (j == 0) {
atomList.add(atom1);
atomList.add(atom2);
} else {
atomList.add(atom2);
atomList.add(atom1);
}
ArrayList<IBond> bondList = new ArrayList<IBond>();
bondList.add(bondi);
IMoleculeSet moleculeSet = reactant.getBuilder().newInstance(IMoleculeSet.class);
moleculeSet.addMolecule(reactant);
IReaction reaction = mechanism.initiate(moleculeSet, atomList, bondList);
if (reaction == null) continue;
else setOfReactions.addReaction(reaction);
}
}
}
return setOfReactions;
}
public void processIOSettingQuestion(IOSetting setting) {
if (setting.getName().equals(forceReadAs3DCoords.getName())) {
try {
setting.setSetting(forceReadAs3DCoords.getSetting());
} catch (CDKException e) {
logger.debug("Could not propagate forceReadAs3DCoords setting");
}
}
}