Thanks. That fixes it.
Tim
On 06/02/2017 22:33, John Mayfield wrote:
IIRC the output is internally buffered, you're calling flush but it
won't do anything. Try closing the files to force the flush.
try (MDLV3000Writer mdlw =new MDLV3000Writer(System.out)) {
mdlw.write(mol);
}
You can also manually buffer your output:
StringWriter writer2 =new StringWriter();
BufferedWriter bwriter2 =new BufferedWriter(writer2);
MDLV3000Writer mdl =new MDLV3000Writer(bwriter2);
mdl.write(mol);
bwriter2.flush();
String v3000 = writer2.toString();
Also - SilentChemObjectBuilder! I really want to just remove that
DefaultChemObjectBuilder so much misuse.
John
On 6 February 2017 at 17:43, Tim Dudgeon <[email protected]
<mailto:[email protected]>> wrote:
I'm finding that the MDLV3000Writer class does not seem to output
anything.
In the example below the V2000 output is fine, but the V3000
output is an empty String.
Is this a bug?
Thanks
Tim
SmilesParser smilesParser =new
SmilesParser(DefaultChemObjectBuilder.getInstance());
IAtomContainer mol = smilesParser.parseSmiles("CCO");
StringWriter writer1 =new StringWriter();
MDLV2000Writer v2000writer =new MDLV2000Writer(writer1);
v2000writer.write(mol);
writer1.flush();
String v2000 = writer1.toString();
StringWriter writer2 =new StringWriter();
MDLV3000Writer mdl =new MDLV3000Writer(writer2);
mdl.write(mol);
writer2.flush();
String v3000 = writer2.toString();
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