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Support for writing Ctab V3000. Non-query features of atom and bond b…
…locks should be fully covered and most common Sgroups are output.
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johnmay committed Oct 9, 2015
1 parent ae42093 commit 1fec7fd
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Showing 4 changed files with 1,234 additions and 1 deletion.
Expand Up @@ -29,6 +29,10 @@
public enum SgroupKey {
CtabType,
CtabSubType,
/**
* Not to be confused with the subscript key
* this is Sgroup label not the bracket label (e.g. 'n').
*/
CtabLabel,
CtabExpansion,
CtabCorrespondence,
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Expand Up @@ -30,6 +30,7 @@
import java.io.OutputStreamWriter;
import java.io.StringWriter;
import java.io.Writer;
import java.nio.charset.StandardCharsets;
import java.text.NumberFormat;
import java.text.SimpleDateFormat;
import java.util.ArrayList;
Expand Down Expand Up @@ -210,7 +211,7 @@ public MDLV2000Writer(Writer out) {
* @param output The OutputStream to write to
*/
public MDLV2000Writer(OutputStream output) {
this(new OutputStreamWriter(output));
this(new OutputStreamWriter(output, StandardCharsets.UTF_8));
}

public MDLV2000Writer() {
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