/************************************************************************* * * * 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 act.installer.bing; import com.act.utils.TSVParser; import java.io.BufferedReader; import java.io.File; import java.io.FileInputStream; import java.io.IOException; import java.io.InputStreamReader; import java.util.HashSet; import java.util.List; import java.util.Map; import java.util.Set; import java.util.regex.Matcher; import java.util.regex.Pattern; /** * Represents a Molecule corpus. */ public class MoleculeCorpus { private Set<String> molecules = new HashSet<>(); public Set<String> getMolecules() { return molecules; } public MoleculeCorpus() {} public void buildCorpusFromRawInchis(String moleculeFileName) throws IOException { File usageTermsFile = new File(moleculeFileName); FileInputStream usageTermsInputStream = new FileInputStream(usageTermsFile); BufferedReader usageTermsReader = new BufferedReader(new InputStreamReader(usageTermsInputStream)); while (usageTermsReader.ready()) { String usageTerm = usageTermsReader.readLine(); molecules.add(usageTerm); } } public void buildCorpusFromTSVFile(String moleculeTSVFileName) throws IOException { TSVParser parser = new TSVParser(); parser.parse(new File(moleculeTSVFileName)); List<Map<String, String>> results = parser.getResults(); Set<String> headers = results.get(0).keySet(); String inchiHeader = getInchiHeader(headers); if (inchiHeader == null) { System.err.format("InChI header was not found in input file. " + "Please run \"head -1 %s\" to confirm that an InChI column is present. " + "The InChI header needs to be \"inchi\" and is detected in a case-insensitive way.", moleculeTSVFileName); System.exit(1); } for (Map<String, String> result : results) { molecules.add(result.get(inchiHeader)); } } private String getInchiHeader(Set<String> headers) { Pattern inchiPattern = Pattern.compile("inchi", Pattern.CASE_INSENSITIVE); String inchiHeader = null; for (String header : headers) { Matcher matcher = inchiPattern.matcher(header); if (matcher.matches()) { inchiHeader = header; } } return inchiHeader; } }