I was trying out the examples mentioned in the index.html file under the topic of virtual screening
I got errorous results in computation against the example mentioned for the optmization of hypothesis when executing the command. I have attached the files for your kind reference.
hitstatistics nci700.smiles ace-9-16.smiles ace-5-8.smiles -o hitstat.txt -e 3 -H Median -b -k PF -c pharma-frag-opti.xml
optimize nci1000.smiles ace.smiles
known issue that might be related to the problem you encountered. You may try the -f option in the command line of hitstatistics, that can solve your problem. Please get back if that does not help.
Thank you Sir
the -f option has helped to generate the hitstat file, but still the results do not match the example results in the readme of the virtual screening. I tried the -f option in optimize command its not functional
Please help me out
The -f works with hitstatistics only, the optimizer does not recognise this option.
Can you attach the output file you got? That would help us better understand the problem.
I have attached the output file of optimize
Isn't the hitstat output file attached to your first post the one that was not produced properly? I meant the one that was generated by the use of the -f flag.
I am attaching two files for your references, the outputs of hitstats without -f flag and with -f flag.
however the results do not match the results depicted in the example.
Also how one can use the optimize.bat file
I confirm that the output you received is produced by version 5.0 onward. I have not yet managed to trace back what causes the difference in the output.
I do not suspect any major error in any tools involved in this procedure, yet, it would be reassuring to figure out what causes this difference. I will get back to this forum with my findings. In the meantime, however, you can use the tools and trust in the results: values may change yet the rank of the metrics should be consistent.
Apologies for any inconvenience this might cause.