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2 changes: 0 additions & 2 deletions
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...net.bioclipse.medea/src/net/bioclipse/medea/core/prediction/AdministratorFilesReader.java
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...ins/org.openscience.cdk.qsarweka/.project → ...s/org.openscience.chemojava.qsar/.project
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27 changes: 27 additions & 0 deletions
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plugins/org.openscience.chemojava.qsar/META-INF/MANIFEST.MF
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|---|---|---|
| @@ -0,0 +1,27 @@ | ||
| Manifest-Version: 1.0 | ||
| Bundle-ManifestVersion: 2 | ||
| Bundle-Name: CDK plugin | ||
| Bundle-SymbolicName: org.openscience.chemojava.qsar;singleton:=true | ||
| Bundle-Version: 1.4.2.1 | ||
| Bundle-Vendor: The Chemistry Development Kit Project | ||
| Bundle-ActivationPolicy: lazy | ||
| Bundle-Activator: org.openscience.chemojava.qsar.Activator | ||
| Bundle-ClassPath: . | ||
| Require-Bundle: org.openscience.cdk.annotation, | ||
| org.openscience.cdk.interfaces, | ||
| org.openscience.cdk.core, | ||
| org.openscience.cdk.standard, | ||
| org.openscience.cdk.valencycheck, | ||
| org.openscience.cdk.reaction, | ||
| org.jama, | ||
| org.3pq.jgrapht, | ||
| javax.vecmath, | ||
| org.rosuda.jri, | ||
| org.omegahat.sjava, | ||
| org.eclipse.core.runtime | ||
| Import-Package: nu.xom | ||
| Export-Package: org.openscience.cdk.qsar.model.R2, | ||
| org.openscience.cdk.qsar.model.R, | ||
| org.openscience.cdk.qsar.model, | ||
| org.openscience.cdk.qsar.model.data, | ||
| org.openscience.chemojava.qsar |
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plugins/org.openscience.chemojava.qsar/src/org/openscience/cdk/qsar/model/IModel.java
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| /* | ||
| * Copyright (C) 2004-2007 Rajarshi Guha <rajarshi@users.sourceforge.net> | ||
| * | ||
| * Contact: cdk-devel@lists.sourceforge.net | ||
| * | ||
| * This program is free software; you can redistribute it and/or | ||
| * modify it under the terms of the GNU Lesser General Public License | ||
| * as published by the Free Software Foundation; either version 2.1 | ||
| * of the License, or (at your option) any later version. | ||
| * | ||
| * This program is distributed in the hope that it will be useful, | ||
| * but WITHOUT ANY WARRANTY; without even the implied warranty of | ||
| * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the | ||
| * GNU Lesser General Public License for more details. | ||
| * | ||
| * You should have received a copy of the GNU Lesser General Public License | ||
| * along with this program; if not, write to the Free Software | ||
| * Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA. | ||
| */ | ||
|
|
||
| package org.openscience.cdk.qsar.model; | ||
|
|
||
| /** | ||
| * Classes that implement this interface will build statistical models. | ||
| * | ||
| * Currently the design of the modeling system is that classes based on | ||
| * a given backend should be based of an abtract class that implements | ||
| * this interface. See <code>RModel</code> as an example. | ||
| * | ||
| * @author Rajarshi Guha | ||
| * @cdk.module qsar | ||
| * @cdk.githash | ||
| */ | ||
| public interface IModel { | ||
|
|
||
| /** | ||
| * Builds (trains) the model. | ||
| * | ||
| * @throws QSARModelException if errors occur in data types, calls to the R session. See | ||
| * the corresponding method in subclasses of this class for further details. | ||
| */ | ||
| public void build() throws QSARModelException; | ||
| /** | ||
| * Makes predictions using a previously built model. | ||
| * | ||
| * @throws QSARModelException if errors occur in data types, calls to the R session. See | ||
| * the corresponding method in subclasses of this class for further details. | ||
| */ | ||
| public void predict() throws QSARModelException; | ||
| } | ||
|
|
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...org.openscience.chemojava.qsar/src/org/openscience/cdk/qsar/model/QSARModelException.java
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,45 @@ | ||
| /* | ||
| * Copyright (C) 2004-2007 Rajarshi Guha <rajarshi@users.sourceforge.net> | ||
| * | ||
| * Contact: cdk-devel@lists.sourceforge.net | ||
| * | ||
| * This program is free software; you can redistribute it and/or | ||
| * modify it under the terms of the GNU Lesser General Public License | ||
| * as published by the Free Software Foundation; either version 2.1 | ||
| * of the License, or (at your option) any later version. | ||
| * | ||
| * This program is distributed in the hope that it will be useful, | ||
| * but WITHOUT ANY WARRANTY; without even the implied warranty of | ||
| * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the | ||
| * GNU Lesser General Public License for more details. | ||
| * | ||
| * You should have received a copy of the GNU Lesser General Public License | ||
| * along with this program; if not, write to the Free Software | ||
| * Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA. | ||
| */ | ||
|
|
||
| package org.openscience.cdk.qsar.model; | ||
|
|
||
| import org.openscience.cdk.exception.CDKException; | ||
|
|
||
| /** | ||
| * Exception that is thrown by model routines when a problem has occured. | ||
| * | ||
| * @author Rajarshi Guha | ||
| * @cdk.module qsar | ||
| * @cdk.githash | ||
| */ | ||
| public class QSARModelException extends CDKException { | ||
|
|
||
| private static final long serialVersionUID = 4931287199065879144L; | ||
|
|
||
| /** | ||
| * Constructs a new QSARModelException with the given message. | ||
| * | ||
| * @param message for the constructed exception | ||
| */ | ||
| public QSARModelException(String message) { | ||
| super( message ); | ||
| } | ||
| } | ||
|
|
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