diff --git a/storage/ctab/src/main/java/org/openscience/cdk/io/SDFWriter.java b/storage/ctab/src/main/java/org/openscience/cdk/io/SDFWriter.java index 118cebf3bf..9e2f278bed 100644 --- a/storage/ctab/src/main/java/org/openscience/cdk/io/SDFWriter.java +++ b/storage/ctab/src/main/java/org/openscience/cdk/io/SDFWriter.java @@ -71,9 +71,7 @@ public class SDFWriter extends DefaultChemObjectWriter { private BufferedWriter writer; - private BooleanIOSetting paramWriteData; private BooleanIOSetting paramWriteV3000; - private BooleanIOSetting truncateData; private Set acceptedSdTags; /** @@ -255,10 +253,6 @@ private void writeChemModel(IChemModel model) throws Exception { } } - private static String replaceInvalidHeaderChars(String headerKey) { - return headerKey.replaceAll("[-<>.=% ]", "_"); - } - private void writeMolecule(IAtomContainer container) throws CDKException { try { // write the MDL molfile bits @@ -335,15 +329,15 @@ private void initIOSettings() { addSettings(mdlv3.getSettings()); } catch (IOException ignored) { } - paramWriteData = addSetting(new BooleanIOSetting(OptWriteData, - IOSetting.Importance.LOW, - "Should molecule properties be written as non-structural data", "true")); + addSetting(new BooleanIOSetting(OptWriteData, + IOSetting.Importance.LOW, + "Should molecule properties be written as non-structural data", "true")); + addSetting(new BooleanIOSetting(OptTruncateLongData, + IOSetting.Importance.LOW, + "Truncate long data files >200 characters", "false")); paramWriteV3000 = addSetting(new BooleanIOSetting(OptAlwaysV3000, IOSetting.Importance.LOW, "Write all records as V3000", "false")); - truncateData = addSetting(new BooleanIOSetting(OptTruncateLongData, - IOSetting.Importance.LOW, - "Truncate long data files >200 characters", "false")); } public void setAlwaysV3000(boolean val) { diff --git a/storage/ctab/src/main/java/org/openscience/cdk/io/iterator/IteratingSDFReader.java b/storage/ctab/src/main/java/org/openscience/cdk/io/iterator/IteratingSDFReader.java index 66d7d802bd..8723baa1ad 100644 --- a/storage/ctab/src/main/java/org/openscience/cdk/io/iterator/IteratingSDFReader.java +++ b/storage/ctab/src/main/java/org/openscience/cdk/io/iterator/IteratingSDFReader.java @@ -108,7 +108,6 @@ public class IteratingSDFReader extends DefaultIteratingChemObjectReader 0) - data.append('\n'); - data.append(currentLine); - currentLine = input.readLine(); - } - // trim trailing newline - int len = data.length(); - if (len > 1 && data.charAt(len-1) == '\n') - data.setLength(len-1); - return data.toString(); - } - - private String skipOtherFieldHeaderLines(String str) throws IOException { - while (str.startsWith(SDF_DATA_HEADER)) { - logger.debug("data header line: ", currentLine); - currentLine = input.readLine(); - str = currentLine; - } - return str; - } - - private String extractFieldName(String str) { - int index = str.indexOf('<'); - if (index != -1) { - int index2 = str.indexOf('>', index); - if (index2 != -1) { - return str.substring(index + 1, index2); - } - } - return null; - } - /** * Returns the next {@link IAtomContainer}. */