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Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
/*******************************************************************************
* Copyright (c) 2014, 2024 Lablicate GmbH.
* Copyright (c) 2014, 2025 Lablicate GmbH.
*
* All rights reserved. This program and the accompanying materials
* are made available under the terms of the Eclipse Public License v1.0
Expand All @@ -11,23 +11,35 @@
*******************************************************************************/
package net.openchrom.xxd.identifier.supplier.cdk.settings;

import java.io.IOException;
import java.util.ArrayList;
import java.util.List;

import org.eclipse.chemclipse.chromatogram.xxd.identifier.settings.IChromatogramIdentifierSettings;
import org.eclipse.chemclipse.logging.core.Logger;
import org.eclipse.chemclipse.model.identifier.AbstractIdentifierSettings;
import org.eclipse.chemclipse.support.literature.LiteratureReference;

import com.fasterxml.jackson.annotation.JsonProperty;

import net.openchrom.xxd.identifier.supplier.cdk.preferences.PreferenceSupplier;

public class IdentifierSettings extends AbstractIdentifierSettings implements IChromatogramIdentifierSettings {

private static final Logger logger = Logger.getLogger(IdentifierSettings.class);

@JsonProperty(value = "Allow Radicals", defaultValue = "false")
private boolean allowRadicals = PreferenceSupplier.DEF_ALLOW_RADICALS;

@JsonProperty(value = "Detailed Failure Analysis", defaultValue = "false")
private boolean detailedFailureAnalysis = PreferenceSupplier.DEF_DETAILED_FAILURE_ANALYSIS;

@JsonProperty(value = "Interpret Acids Without The Word Acid", defaultValue = "false")
private boolean interpretAcidsWithoutTheWordAcid = PreferenceSupplier.DEF_INTERPRET_ACIDS_WITHOUT_THE_WORD_ACID;

@JsonProperty(value = "Output Radicals As WildCard Atoms", defaultValue = "false")
private boolean outputRadicalsAsWildCardAtoms = PreferenceSupplier.DEF_OUTPUT_RADICALS_AS_WILD_CARD_ATOMS;

@JsonProperty(value = "Warn Rather Than Fail On Uninterpretable Stereochemistry", defaultValue = "false")
private boolean warnRatherThanFailOnUninterpretableStereochemistry = PreferenceSupplier.DEF_WARN_RATHER_THAN_FAIL;

Expand Down Expand Up @@ -80,4 +92,25 @@ public void setWarnRatherThanFailOnUninterpretableStereochemistry(boolean warnRa

this.warnRatherThanFailOnUninterpretableStereochemistry = warnRatherThanFailOnUninterpretableStereochemistry;
}

@Override
public List<LiteratureReference> getLiteratureReferences() {

List<LiteratureReference> literatureReferences = new ArrayList<>();
literatureReferences.add(createLiteratureReference("ci025584y.ris", "10.1021/ci025584y"));
literatureReferences.add(createLiteratureReference("ci100384d.ris", "10.1021/ci100384d"));
return literatureReferences;
}

private static LiteratureReference createLiteratureReference(String file, String doi) {

String content;
try {
content = new String(IdentifierSettings.class.getResourceAsStream(file).readAllBytes());
} catch(IOException | NullPointerException e) {
content = doi;
logger.warn(e);
}
return new LiteratureReference(content);
}
}
Original file line number Diff line number Diff line change
@@ -0,0 +1,25 @@
TY - JOUR
T1 - The Chemistry Development Kit (CDK):  An Open-Source Java Library for Chemo- and Bioinformatics
AU - Steinbeck, Christoph
AU - Han, Yongquan
AU - Kuhn, Stefan
AU - Horlacher, Oliver
AU - Luttmann, Edgar
AU - Willighagen, Egon
Y1 - 2003/03/01
PY - 2003
DA - 2003/03/01
N1 - doi: 10.1021/ci025584y
DO - 10.1021/ci025584y
T2 - Journal of Chemical Information and Computer Sciences
JF - Journal of Chemical Information and Computer Sciences
JO - J. Chem. Inf. Comput. Sci.
SP - 493
EP - 500
VL - 43
IS - 2
PB - American Chemical Society
SN - 0095-2338
M3 - doi: 10.1021/ci025584y
UR - https://doi.org/10.1021/ci025584y
ER -
Original file line number Diff line number Diff line change
@@ -0,0 +1,23 @@
TY - JOUR
T1 - Chemical Name to Structure: OPSIN, an Open Source Solution
AU - Lowe, Daniel M.
AU - Corbett, Peter T.
AU - Murray-Rust, Peter
AU - Glen, Robert C.
Y1 - 2011/03/28
PY - 2011
DA - 2011/03/28
N1 - doi: 10.1021/ci100384d
DO - 10.1021/ci100384d
T2 - Journal of Chemical Information and Modeling
JF - Journal of Chemical Information and Modeling
JO - J. Chem. Inf. Model.
SP - 739
EP - 753
VL - 51
IS - 3
PB - American Chemical Society
SN - 1549-9596
M3 - doi: 10.1021/ci100384d
UR - https://doi.org/10.1021/ci100384d
ER -