/*************************************************************************
* *
* This file is part of the 20n/act project. *
* 20n/act enables DNA prediction for synthetic biology/bioengineering. *
* Copyright (C) 2017 20n Labs, Inc. *
* *
* Please direct all queries to act@20n.com. *
* *
* This program is free software: you can redistribute it and/or modify *
* it under the terms of the GNU General Public License as published by *
* the Free Software Foundation, either version 3 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 General Public License for more details. *
* *
* You should have received a copy of the GNU General Public License *
* along with this program. If not, see <http://www.gnu.org/licenses/>. *
* *
*************************************************************************/
package com.act.biointerpretation.networkanalysis;
import com.act.lcms.MassCalculator;
import com.act.lcms.v2.ChemicalFormula;
import com.act.lcms.v2.MolecularStructure;
import org.apache.commons.lang.NotImplementedException;
import org.apache.logging.log4j.LogManager;
import org.apache.logging.log4j.Logger;
public class InchiStructure implements MolecularStructure {
private static final Logger LOGGER = LogManager.getFormatterLogger(InchiStructure.class);
private final String inchi;
public InchiStructure(String inchi) {
this.inchi = inchi;
}
@Override
public String getInchi() {
return inchi;
}
@Override
public Double getMonoIsotopicMass() {
try {
return MassCalculator.calculateMass(inchi);
} catch (Exception e) {
return -1.0;
}
}
@Override
public ChemicalFormula getChemicalFormula() {
throw new NotImplementedException();
}
}