OMEGA: oeigzstream fill error: invalid block type
Dear All,
I am creating a database of conformers from a chemical vendor. Files have been filtered using "Filter" and the input files is a sdf and the output file a sdf.gz (I know that it is better to get oeb.gz files, but for this project I do need sdf.gz).
The command and parameters are as follows:
omega2 -progress percent -includeInput -sdEnergy -rms 1.3 -strictstereo -maxconfs 49 -addfraglib BIGALL_FRAGLIB.oeb -in CHEMB_exp_RT.sdf.gz -out CHEMB_exp_RT_OMS49.sdf.gz
The same command was used for several other databases without problems, however for this one I get the following flag or error message:
Running in single processor mode
oeigzstream fill error: invalid block type
Could you please enlighten me as what is this and if I should be concerned?
Thanks for the help!!
Hi
Without having the files to test this is difficult to identify. If you could send an email to support@eyesopen.com with the files attached (or a link to a dropbox-type site) then we can investigate further.
One thing to check is to ensure that you are using the latest versions. For Filter this is 2.1.1, and for Omega it is 2.4.3.
One possible workaround is to use .oeb.gz for the Filter step, and input to Omega. So you'd have:
filter initial_db.sdf filtered_db.oeb.gz
omega2 ... -in filtered_db.oeb.gz -out CHEMB_exp_RT_OMS49.sdf.gz
The final result would be .sdf.gz format.
I hope this helps.
P.S. We are transferring all forums and such to a new site http://hivemind.eyesopen.com/ That is now the recommended venue for asking questions.