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

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,





Markus

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.





Regards


Miklos