1818 */
1919package com .bioinceptionlabs .reactionblast .mapping ;
2020
21- import java .io .File ;
22- import static java .io .File .separator ;
23- import java .io .FileWriter ;
2421import java .io .Serializable ;
25- import static java .lang .String .valueOf ;
26- import static java .lang .System .currentTimeMillis ;
2722import static java .lang .System .getProperty ;
2823import static java .util .Collections .unmodifiableMap ;
2924import java .util .EnumMap ;
4742import static com .bioinceptionlabs .reactionblast .mapping .IMappingAlgorithm .MIN ;
4843import static com .bioinceptionlabs .reactionblast .mapping .IMappingAlgorithm .MIXTURE ;
4944import static com .bioinceptionlabs .reactionblast .mapping .IMappingAlgorithm .RINGS ;
50- import com .bioinceptionlabs .reactionblast .tools .ChemicalFileIO .MDLV2000RXNWriter ;
5145
5246/**
5347 *
@@ -63,28 +57,6 @@ public class CallableAtomMappingTool implements Serializable {
6357 = createLoggingTool (CallableAtomMappingTool .class );
6458 private static final long serialVersionUID = 0x29e2adb1716b13eL ;
6559
66- /**
67- * Creates mapping PDFs for all the processed reaction mappings
68- *
69- * @param reactor
70- * @param outputDirectoryName
71- * @param outFileName
72- * @throws Exception
73- */
74- public static void writeMappingRXN (Reactor reactor , String outputDirectoryName , String outFileName ) throws Exception {
75- String reactionID = reactor .getReactionWithAtomAtomMapping ().getID ();
76- IReaction mappedReaction = reactor .getReactionWithAtomAtomMapping ();
77- if (reactionID == null ) {
78- reactionID = valueOf (currentTimeMillis ());
79- reactor .getReactionWithAtomAtomMapping ().setID (reactionID );
80- }
81-
82- String outputFile = outputDirectoryName ;
83- outputFile += separator + outFileName ;
84- try (MDLV2000RXNWriter rxnW = new MDLV2000RXNWriter (new FileWriter (new File (outputFile )))) {
85- rxnW .write (mappedReaction );
86- }
87- }
8860 private Map <IMappingAlgorithm , Reactor > solution = null ;
8961
9062 /**
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