Evaluation of isMarkush always returns true

User 949da93a0f

31-01-2012 14:19:55

We're trying to detect whether a given .mol file contains a markush structure.

At present we're attempting to use the following:

    public boolean isMarkush(final File molFile) {
        final byte[] molFile = IOUtil.toByteArray(new FileInputStream(molFile));
        final Evaluator evaluator = new Evaluator();
        final ChemJEP chemJEP = evaluator.compile("isMarkush()", MolContext.class);
        final MolContext context = new MolContext();
        return chemJEP.evaluate_boolean(context);

but this doesnt seem to work. It return 'false' for all structures. 

Is there something that we're doing wrong here, or is there another way of working out whether a .mol file contains a markush structure or not?

ChemAxon d26931946c

01-02-2012 08:20:34


I moved this topic to the appropriate forum. 

My collagues will answer you soon.

Best regards,


ChemAxon e08c317633

01-02-2012 17:43:23

It works for me.

$ evaluate -e "isMarkush()" "CCCCC"

$ evaluate -e "isMarkush()" markush.mrv

I attached the example markush structure (markush.mrv). Could you test it in your environment?

Could you post some markush structures which are identified as not-markush?