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Fixed sdf 3d coordianate genration.
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If the input file ends with .sdf the output will too
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goglepox committed Mar 16, 2012
1 parent 74e13ae commit b5aa4df
Showing 1 changed file with 3 additions and 2 deletions.
Expand Up @@ -445,11 +445,12 @@ private String constructOutputFilename( String inputfile,
String path = inputfile.substring( 0, lastpathsep );
String name = inputfile.substring( lastpathsep + 1,
inputfile.length() - 4 );
// String currentExtension = inputfile.substring( inputfile.length() - 4,
// inputfile.length() );
String currentExtension = inputfile.substring( inputfile.length() - 4,
inputfile.length() );

String ext = "";
if (numConformations>1) ext = ".sdf";
else if(currentExtension.equals(".sdf")) ext = ".sdf";
else ext = ".mdl";
// else ext = currentExtension;
//TODO: bring this back if we decide to convert back to CML after balloon
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