Skip to content

Commit

Permalink
Adding abstract super class to all molecular descriptors.
Browse files Browse the repository at this point in the history
Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
  • Loading branch information
johnmay authored and egonw committed Jul 31, 2013
1 parent 76d9f48 commit a097d37
Show file tree
Hide file tree
Showing 51 changed files with 102 additions and 52 deletions.
Original file line number Diff line number Diff line change
Expand Up @@ -32,6 +32,7 @@
import org.openscience.cdk.interfaces.IBond;
import org.openscience.cdk.interfaces.IRing;
import org.openscience.cdk.interfaces.IRingSet;
import org.openscience.cdk.qsar.AbstractMolecularDescriptor;
import org.openscience.cdk.qsar.DescriptorSpecification;
import org.openscience.cdk.qsar.DescriptorValue;
import org.openscience.cdk.qsar.IMolecularDescriptor;
Expand Down Expand Up @@ -93,7 +94,7 @@
* @see org.openscience.cdk.aromaticity.CDKHueckelAromaticityDetector
*/
@TestClass("org.openscience.cdk.qsar.descriptors.molecular.ALOGPDescriptorTest")
public class ALOGPDescriptor implements IMolecularDescriptor {
public class ALOGPDescriptor extends AbstractMolecularDescriptor implements IMolecularDescriptor {
private static ILoggingTool logger =
LoggingToolFactory.createLoggingTool(ALOGPDescriptor.class);

Expand Down
Original file line number Diff line number Diff line change
Expand Up @@ -32,6 +32,7 @@
import org.openscience.cdk.interfaces.IAtom;
import org.openscience.cdk.interfaces.IAtomContainer;
import org.openscience.cdk.interfaces.IElement;
import org.openscience.cdk.qsar.AbstractMolecularDescriptor;
import org.openscience.cdk.qsar.DescriptorSpecification;
import org.openscience.cdk.qsar.DescriptorValue;
import org.openscience.cdk.qsar.IMolecularDescriptor;
Expand Down Expand Up @@ -74,7 +75,7 @@
* @cdk.keyword polarizability, atomic
*/
@TestClass("org.openscience.cdk.qsar.descriptors.molecular.APolDescriptorTest")
public class APolDescriptor implements IMolecularDescriptor {
public class APolDescriptor extends AbstractMolecularDescriptor implements IMolecularDescriptor {

private static ILoggingTool logger =
LoggingToolFactory.createLoggingTool(APolDescriptor.class);
Expand Down
Original file line number Diff line number Diff line change
Expand Up @@ -27,6 +27,7 @@
import org.openscience.cdk.exception.CDKException;
import org.openscience.cdk.interfaces.IAtomContainer;
import org.openscience.cdk.interfaces.IChemObjectBuilder;
import org.openscience.cdk.qsar.AbstractMolecularDescriptor;
import org.openscience.cdk.qsar.DescriptorSpecification;
import org.openscience.cdk.qsar.DescriptorValue;
import org.openscience.cdk.qsar.IMolecularDescriptor;
Expand All @@ -49,7 +50,7 @@
* @cdk.dictref qsar-descriptors:acidicGroupCount
*/
@TestClass("org.openscience.cdk.qsar.descriptors.molecular.AcidicGroupCountDescriptorTest")
public class AcidicGroupCountDescriptor implements IMolecularDescriptor {
public class AcidicGroupCountDescriptor extends AbstractMolecularDescriptor implements IMolecularDescriptor {

private final static String[] SMARTS_STRINGS = {
"[$([O;H1]-[C,S,P]=O)]",
Expand Down
Original file line number Diff line number Diff line change
Expand Up @@ -30,6 +30,7 @@
import org.openscience.cdk.interfaces.IAtomContainer;
import org.openscience.cdk.interfaces.IAtomContainerSet;
import org.openscience.cdk.isomorphism.UniversalIsomorphismTester;
import org.openscience.cdk.qsar.AbstractMolecularDescriptor;
import org.openscience.cdk.qsar.DescriptorSpecification;
import org.openscience.cdk.qsar.DescriptorValue;
import org.openscience.cdk.qsar.IMolecularDescriptor;
Expand Down Expand Up @@ -68,7 +69,7 @@
* @cdk.dictref qsar-descriptors:aminoAcidsCount
*/
@TestClass("org.openscience.cdk.qsar.descriptors.molecular.AminoAcidCountDescriptorTest")
public class AminoAcidCountDescriptor implements IMolecularDescriptor {
public class AminoAcidCountDescriptor extends AbstractMolecularDescriptor implements IMolecularDescriptor {

private IAtomContainerSet substructureSet;

Expand Down
Original file line number Diff line number Diff line change
Expand Up @@ -30,6 +30,7 @@
import org.openscience.cdk.aromaticity.CDKHueckelAromaticityDetector;
import org.openscience.cdk.exception.CDKException;
import org.openscience.cdk.interfaces.IAtomContainer;
import org.openscience.cdk.qsar.AbstractMolecularDescriptor;
import org.openscience.cdk.qsar.DescriptorSpecification;
import org.openscience.cdk.qsar.DescriptorValue;
import org.openscience.cdk.qsar.IMolecularDescriptor;
Expand Down Expand Up @@ -64,7 +65,7 @@
* @cdk.dictref qsar-descriptors:aromaticAtomsCount
*/
@TestClass("org.openscience.cdk.qsar.descriptors.molecular.AromaticAtomsCountDescriptorTest")
public class AromaticAtomsCountDescriptor implements IMolecularDescriptor {
public class AromaticAtomsCountDescriptor extends AbstractMolecularDescriptor implements IMolecularDescriptor {
private boolean checkAromaticity = false;
private static final String[] names = {"naAromAtom"};

Expand Down
Original file line number Diff line number Diff line change
Expand Up @@ -31,6 +31,7 @@
import org.openscience.cdk.exception.CDKException;
import org.openscience.cdk.interfaces.IAtomContainer;
import org.openscience.cdk.interfaces.IBond;
import org.openscience.cdk.qsar.AbstractMolecularDescriptor;
import org.openscience.cdk.qsar.DescriptorSpecification;
import org.openscience.cdk.qsar.DescriptorValue;
import org.openscience.cdk.qsar.IMolecularDescriptor;
Expand Down Expand Up @@ -67,7 +68,7 @@
* @cdk.dictref qsar-descriptors:aromaticBondsCount
*/
@TestClass("org.openscience.cdk.qsar.descriptors.molecular.AromaticBondsCountDescriptorTest")
public class AromaticBondsCountDescriptor implements IMolecularDescriptor {
public class AromaticBondsCountDescriptor extends AbstractMolecularDescriptor implements IMolecularDescriptor {
private boolean checkAromaticity = false;
private static final String[] names = {"nAromBond"};

Expand Down
Original file line number Diff line number Diff line change
Expand Up @@ -29,6 +29,7 @@
import org.openscience.cdk.annotations.TestMethod;
import org.openscience.cdk.exception.CDKException;
import org.openscience.cdk.interfaces.IAtomContainer;
import org.openscience.cdk.qsar.AbstractMolecularDescriptor;
import org.openscience.cdk.qsar.DescriptorSpecification;
import org.openscience.cdk.qsar.DescriptorValue;
import org.openscience.cdk.qsar.IMolecularDescriptor;
Expand Down Expand Up @@ -66,7 +67,7 @@
* @cdk.dictref qsar-descriptors:atomCount
*/
@TestClass("org.openscience.cdk.qsar.descriptors.molecular.AtomCountDescriptorTest")
public class AtomCountDescriptor implements IMolecularDescriptor {
public class AtomCountDescriptor extends AbstractMolecularDescriptor implements IMolecularDescriptor {

private String elementName = "*";

Expand Down
Original file line number Diff line number Diff line change
Expand Up @@ -29,6 +29,7 @@
import org.openscience.cdk.graph.matrix.TopologicalMatrix;
import org.openscience.cdk.interfaces.IAtom;
import org.openscience.cdk.interfaces.IAtomContainer;
import org.openscience.cdk.qsar.AbstractMolecularDescriptor;
import org.openscience.cdk.qsar.DescriptorSpecification;
import org.openscience.cdk.qsar.DescriptorValue;
import org.openscience.cdk.qsar.IMolecularDescriptor;
Expand All @@ -50,7 +51,7 @@
*/

@TestClass("org.openscience.cdk.qsar.descriptors.molecular.AutocorrelationDescriptorChargeTest")
public class AutocorrelationDescriptorCharge implements IMolecularDescriptor{
public class AutocorrelationDescriptorCharge extends AbstractMolecularDescriptor implements IMolecularDescriptor{

private static final String[] names = {"ATSc1", "ATSc2", "ATSc3", "ATSc4", "ATSc5"};
private static double[] listcharges (IAtomContainer container)throws CDKException{
Expand Down
Original file line number Diff line number Diff line change
Expand Up @@ -27,6 +27,7 @@
import org.openscience.cdk.graph.matrix.TopologicalMatrix;
import org.openscience.cdk.interfaces.IAtomContainer;
import org.openscience.cdk.interfaces.IElement;
import org.openscience.cdk.qsar.AbstractMolecularDescriptor;
import org.openscience.cdk.qsar.DescriptorSpecification;
import org.openscience.cdk.qsar.DescriptorValue;
import org.openscience.cdk.qsar.IMolecularDescriptor;
Expand All @@ -46,7 +47,7 @@
* @cdk.set qsar-descriptors
*/
@TestClass("org.openscience.cdk.qsar.descriptors.molecular.AutocorrelationDescriptorMassTest")
public class AutocorrelationDescriptorMass implements IMolecularDescriptor{
public class AutocorrelationDescriptorMass extends AbstractMolecularDescriptor implements IMolecularDescriptor{

private final static String[] names = {"ATSm1", "ATSm2", "ATSm3", "ATSm4", "ATSm5"};
private final static double CARBON_MASS = 12.010735896788;
Expand Down
Original file line number Diff line number Diff line change
Expand Up @@ -32,6 +32,7 @@
import org.openscience.cdk.interfaces.IAtom;
import org.openscience.cdk.interfaces.IAtomContainer;
import org.openscience.cdk.interfaces.IAtomType;
import org.openscience.cdk.qsar.AbstractMolecularDescriptor;
import org.openscience.cdk.qsar.DescriptorSpecification;
import org.openscience.cdk.qsar.DescriptorValue;
import org.openscience.cdk.qsar.IMolecularDescriptor;
Expand All @@ -56,7 +57,7 @@
*/

@TestClass("org.openscience.cdk.qsar.descriptors.molecular.AutocorrelationDescriptorPolarizabilityTest")
public class AutocorrelationDescriptorPolarizability implements IMolecularDescriptor {
public class AutocorrelationDescriptorPolarizability extends AbstractMolecularDescriptor implements IMolecularDescriptor {

private static final String[] names = {"ATSp1", "ATSp2", "ATSp3", "ATSp4", "ATSp5"};
private static double[] listpolarizability(IAtomContainer container, int[][] dmat) throws CDKException {
Expand Down
Original file line number Diff line number Diff line change
Expand Up @@ -38,6 +38,7 @@
import org.openscience.cdk.graph.matrix.AdjacencyMatrix;
import org.openscience.cdk.interfaces.IAtomContainer;
import org.openscience.cdk.interfaces.IBond;
import org.openscience.cdk.qsar.AbstractMolecularDescriptor;
import org.openscience.cdk.qsar.DescriptorSpecification;
import org.openscience.cdk.qsar.DescriptorValue;
import org.openscience.cdk.qsar.IMolecularDescriptor;
Expand Down Expand Up @@ -124,7 +125,7 @@
* @cdk.keyword descriptor
*/
@TestClass("org.openscience.cdk.qsar.descriptors.molecular.BCUTDescriptorTest")
public class BCUTDescriptor implements IMolecularDescriptor {
public class BCUTDescriptor extends AbstractMolecularDescriptor implements IMolecularDescriptor {
private static ILoggingTool logger =
LoggingToolFactory.createLoggingTool(BCUTDescriptor.class);

Expand Down
Original file line number Diff line number Diff line change
Expand Up @@ -33,6 +33,7 @@
import org.openscience.cdk.interfaces.IAtomContainer;
import org.openscience.cdk.interfaces.IBond;
import org.openscience.cdk.interfaces.IElement;
import org.openscience.cdk.qsar.AbstractMolecularDescriptor;
import org.openscience.cdk.qsar.DescriptorSpecification;
import org.openscience.cdk.qsar.DescriptorValue;
import org.openscience.cdk.qsar.IMolecularDescriptor;
Expand Down Expand Up @@ -72,7 +73,7 @@
* @cdk.dictref qsar-descriptors:bpol
*/
@TestClass("org.openscience.cdk.qsar.descriptors.molecular.BPolDescriptorTest")
public class BPolDescriptor implements IMolecularDescriptor {
public class BPolDescriptor extends AbstractMolecularDescriptor implements IMolecularDescriptor {
private static ILoggingTool logger =
LoggingToolFactory.createLoggingTool(BPolDescriptor.class);
/* Atomic polarizabilities ordered by atomic number from 1 to 102. */
Expand Down
Original file line number Diff line number Diff line change
Expand Up @@ -26,6 +26,7 @@
import org.openscience.cdk.exception.CDKException;
import org.openscience.cdk.interfaces.IAtomContainer;
import org.openscience.cdk.interfaces.IChemObjectBuilder;
import org.openscience.cdk.qsar.AbstractMolecularDescriptor;
import org.openscience.cdk.qsar.DescriptorSpecification;
import org.openscience.cdk.qsar.DescriptorValue;
import org.openscience.cdk.qsar.IMolecularDescriptor;
Expand All @@ -48,7 +49,7 @@
* @cdk.dictref qsar-descriptors:acidicGroupCount
*/
@TestClass("org.openscience.cdk.qsar.descriptors.molecular.BasicGroupCountDescriptorTest")
public class BasicGroupCountDescriptor implements IMolecularDescriptor {
public class BasicGroupCountDescriptor extends AbstractMolecularDescriptor implements IMolecularDescriptor {

private final static String[] SMARTS_STRINGS = {
"[$([NH2]-[CX4])]", "[$([NH](-[CX4])-[CX4])]",
Expand Down
Original file line number Diff line number Diff line change
Expand Up @@ -26,6 +26,7 @@
import org.openscience.cdk.interfaces.IAtomContainer;
import org.openscience.cdk.interfaces.IBond;
import org.openscience.cdk.interfaces.IBond.Order;
import org.openscience.cdk.qsar.AbstractMolecularDescriptor;
import org.openscience.cdk.qsar.DescriptorSpecification;
import org.openscience.cdk.qsar.DescriptorValue;
import org.openscience.cdk.qsar.IMolecularDescriptor;
Expand Down Expand Up @@ -68,7 +69,7 @@
* @cdk.dictref qsar-descriptors:bondCount
*/
@TestClass("org.openscience.cdk.qsar.descriptors.molecular.BondCountDescriptorTest")
public class BondCountDescriptor implements IMolecularDescriptor {
public class BondCountDescriptor extends AbstractMolecularDescriptor implements IMolecularDescriptor {

/** defaults to UNSET, which means: count all bonds **/
private String order = "";
Expand Down
Original file line number Diff line number Diff line change
Expand Up @@ -26,6 +26,7 @@
import org.openscience.cdk.geometry.GeometryTools;
import org.openscience.cdk.geometry.surface.NumericalSurface;
import org.openscience.cdk.interfaces.IAtomContainer;
import org.openscience.cdk.qsar.AbstractMolecularDescriptor;
import org.openscience.cdk.qsar.DescriptorSpecification;
import org.openscience.cdk.qsar.DescriptorValue;
import org.openscience.cdk.qsar.IMolecularDescriptor;
Expand Down Expand Up @@ -138,7 +139,7 @@
* @cdk.dictref qsar-descriptors:CPSA
*/
@TestClass("org.openscience.cdk.qsar.descriptors.molecular.CPSADescriptorTest")
public class CPSADescriptor implements IMolecularDescriptor {
public class CPSADescriptor extends AbstractMolecularDescriptor implements IMolecularDescriptor {

private static final String[] names = {
"PPSA-1", "PPSA-2", "PPSA-3",
Expand Down
Original file line number Diff line number Diff line change
Expand Up @@ -28,6 +28,7 @@
import org.openscience.cdk.interfaces.IAtom;
import org.openscience.cdk.interfaces.IAtomContainer;
import org.openscience.cdk.interfaces.IBond;
import org.openscience.cdk.qsar.AbstractMolecularDescriptor;
import org.openscience.cdk.qsar.DescriptorSpecification;
import org.openscience.cdk.qsar.DescriptorValue;
import org.openscience.cdk.qsar.IMolecularDescriptor;
Expand Down Expand Up @@ -75,7 +76,7 @@
* @cdk.keyword descriptor
*/
@TestClass("org.openscience.cdk.qsar.descriptors.molecular.CarbonTypesDescriptorTest")
public class CarbonTypesDescriptor implements IMolecularDescriptor {
public class CarbonTypesDescriptor extends AbstractMolecularDescriptor implements IMolecularDescriptor {


private final static String[] names = {
Expand Down
Original file line number Diff line number Diff line change
Expand Up @@ -33,6 +33,7 @@
import org.openscience.cdk.interfaces.IRingSet;
import org.openscience.cdk.isomorphism.matchers.QueryAtomContainer;
import org.openscience.cdk.isomorphism.matchers.QueryAtomContainerCreator;
import org.openscience.cdk.qsar.AbstractMolecularDescriptor;
import org.openscience.cdk.qsar.DescriptorSpecification;
import org.openscience.cdk.qsar.DescriptorValue;
import org.openscience.cdk.qsar.IMolecularDescriptor;
Expand Down Expand Up @@ -85,7 +86,7 @@
* @cdk.keyword descriptor
*/
@TestClass("org.openscience.cdk.qsar.descriptors.molecular.ChiChainDescriptorTest")
public class ChiChainDescriptor implements IMolecularDescriptor {
public class ChiChainDescriptor extends AbstractMolecularDescriptor implements IMolecularDescriptor {
private static ILoggingTool logger =
LoggingToolFactory.createLoggingTool(ChiChainDescriptor.class);
private SmilesParser sp;
Expand Down
Original file line number Diff line number Diff line change
Expand Up @@ -31,6 +31,7 @@
import org.openscience.cdk.interfaces.IAtomType;
import org.openscience.cdk.isomorphism.matchers.QueryAtomContainer;
import org.openscience.cdk.isomorphism.matchers.QueryAtomContainerCreator;
import org.openscience.cdk.qsar.AbstractMolecularDescriptor;
import org.openscience.cdk.qsar.DescriptorSpecification;
import org.openscience.cdk.qsar.DescriptorValue;
import org.openscience.cdk.qsar.IMolecularDescriptor;
Expand Down Expand Up @@ -79,7 +80,7 @@
* @cdk.keyword descriptor
*/
@TestClass("org.openscience.cdk.qsar.descriptors.molecular.ChiClusterDescriptorTest")
public class ChiClusterDescriptor implements IMolecularDescriptor {
public class ChiClusterDescriptor extends AbstractMolecularDescriptor implements IMolecularDescriptor {
private static ILoggingTool logger =
LoggingToolFactory.createLoggingTool(ChiClusterDescriptor.class);
private SmilesParser sp;
Expand Down
Original file line number Diff line number Diff line change
Expand Up @@ -31,6 +31,7 @@
import org.openscience.cdk.interfaces.IAtomType;
import org.openscience.cdk.isomorphism.matchers.QueryAtomContainer;
import org.openscience.cdk.isomorphism.matchers.QueryAtomContainerCreator;
import org.openscience.cdk.qsar.AbstractMolecularDescriptor;
import org.openscience.cdk.qsar.DescriptorSpecification;
import org.openscience.cdk.qsar.DescriptorValue;
import org.openscience.cdk.qsar.IMolecularDescriptor;
Expand Down Expand Up @@ -78,7 +79,7 @@
* @cdk.keyword descriptor
*/
@TestClass("org.openscience.cdk.qsar.descriptors.molecular.ChiPathClusterDescriptorTest")
public class ChiPathClusterDescriptor implements IMolecularDescriptor {
public class ChiPathClusterDescriptor extends AbstractMolecularDescriptor implements IMolecularDescriptor {
private static ILoggingTool logger =
LoggingToolFactory.createLoggingTool(ChiPathClusterDescriptor.class);
private SmilesParser sp;
Expand Down
Original file line number Diff line number Diff line change
Expand Up @@ -33,6 +33,7 @@
import org.openscience.cdk.interfaces.IBond;
import org.openscience.cdk.isomorphism.matchers.QueryAtomContainer;
import org.openscience.cdk.isomorphism.matchers.QueryAtomContainerCreator;
import org.openscience.cdk.qsar.AbstractMolecularDescriptor;
import org.openscience.cdk.qsar.DescriptorSpecification;
import org.openscience.cdk.qsar.DescriptorValue;
import org.openscience.cdk.qsar.IMolecularDescriptor;
Expand Down Expand Up @@ -73,7 +74,7 @@
* @cdk.keyword descriptor
*/
@TestClass("org.openscience.cdk.qsar.descriptors.molecular.ChiPathDescriptorTest")
public class ChiPathDescriptor implements IMolecularDescriptor {
public class ChiPathDescriptor extends AbstractMolecularDescriptor implements IMolecularDescriptor {
private SmilesParser sp;

public ChiPathDescriptor() {
Expand Down
Original file line number Diff line number Diff line change
Expand Up @@ -25,6 +25,7 @@
import org.openscience.cdk.graph.PathTools;
import org.openscience.cdk.graph.matrix.AdjacencyMatrix;
import org.openscience.cdk.interfaces.IAtomContainer;
import org.openscience.cdk.qsar.AbstractMolecularDescriptor;
import org.openscience.cdk.qsar.DescriptorSpecification;
import org.openscience.cdk.qsar.DescriptorValue;
import org.openscience.cdk.qsar.IMolecularDescriptor;
Expand Down Expand Up @@ -71,7 +72,7 @@
* @cdk.dictref qsar-descriptors:eccentricConnectivityIndex
*/
@TestClass("org.openscience.cdk.qsar.descriptors.molecular.EccentricConnectivityIndexDescriptorTest")
public class EccentricConnectivityIndexDescriptor implements IMolecularDescriptor {
public class EccentricConnectivityIndexDescriptor extends AbstractMolecularDescriptor implements IMolecularDescriptor {
private static final String[] names = {"ECCEN"};

public EccentricConnectivityIndexDescriptor() {}
Expand Down
Original file line number Diff line number Diff line change
Expand Up @@ -25,6 +25,7 @@
import org.openscience.cdk.exception.CDKException;
import org.openscience.cdk.fragment.MurckoFragmenter;
import org.openscience.cdk.interfaces.IAtomContainer;
import org.openscience.cdk.qsar.AbstractMolecularDescriptor;
import org.openscience.cdk.qsar.DescriptorSpecification;
import org.openscience.cdk.qsar.DescriptorValue;
import org.openscience.cdk.qsar.IMolecularDescriptor;
Expand Down Expand Up @@ -54,7 +55,7 @@
* @see org.openscience.cdk.fragment.MurckoFragmenter
*/
@TestClass("org.openscience.cdk.qsar.descriptors.molecular.FMFDescriptorTest")
public class FMFDescriptor implements IMolecularDescriptor {
public class FMFDescriptor extends AbstractMolecularDescriptor implements IMolecularDescriptor {

public FMFDescriptor() {
}
Expand Down
Original file line number Diff line number Diff line change
Expand Up @@ -22,6 +22,7 @@
import org.openscience.cdk.annotations.TestMethod;
import org.openscience.cdk.exception.CDKException;
import org.openscience.cdk.interfaces.IAtomContainer;
import org.openscience.cdk.qsar.AbstractMolecularDescriptor;
import org.openscience.cdk.qsar.DescriptorSpecification;
import org.openscience.cdk.qsar.DescriptorValue;
import org.openscience.cdk.qsar.IMolecularDescriptor;
Expand All @@ -46,7 +47,7 @@
* @cdk.dictref qsar-descriptors:NilaComplexity
*/
@TestClass("org.openscience.cdk.qsar.descriptors.molecular.FragmentComplexityDescriptorTest")
public class FragmentComplexityDescriptor implements IMolecularDescriptor {
public class FragmentComplexityDescriptor extends AbstractMolecularDescriptor implements IMolecularDescriptor {
private static final String[] names = {"fragC"};


Expand Down

0 comments on commit a097d37

Please sign in to comment.