What does the flag -r do in a compr-run

User fdee5ee126

21-08-2007 12:21:51

Hi there,

what is the ordering of compr-output when the -r flag is set?

for instance if I run:

compr -f 0 -t 20 -m 7 -r -c 1000 L1.desc L2.desc > output.txt

Do I get the 1000 nearest neighbours to any molecule in L1, or does compr break after having fount 1000 Compounds of L2, which are within the threashold (i.e. -t 20)?

And how is the output ordered?

I thought it would be ordered by ascending value minD.

Obviously that was not the case in my test runs.

So which flags do I have to set in order to get the 1000 compounds of L2, having the smallest minD. (No matter which cpd of L1 is nneib)?

By the way:

Is there a possibility to run screenmd with 1D Descriptors calculated by other tools, e.g. cxcalc?

Thanks in advance,


ChemAxon efa1591b5a

22-08-2007 14:48:29

Hi Markus,

you'll need to set the -L flag in the command line to get the list. Otherwise all is as you supposed.

Don't forget the -i flag before the input files.

You may also need the -g flag, depending on your input, I reckon it does not contain id's...

Yes, you can run screenmd with 'external' data.