schrodinger.application.desmond.fep_util module

schrodinger.application.desmond.fep_util.check1_subst_code(source_ct, dest_ct)

take input cts and check single ring-atom/attachment subst_code, return true if pass

schrodinger.application.desmond.fep_util.check_subst_code(source_ct, dest_ct)

Take input cts and check multiple ring-atom/attachment subst_code, return true if pass

Returns

(error_code, msg) where error_code:

• 0 no inconsistance detected

• 1 too complicated, need manual inspection

• -1 error

schrodinger.application.desmond.fep_util.get_umbrella_mode_command_line(jobname, subhost, use_queue=1, num_gpu=0, num_cpu=1, num_windows=12)

Given number of processors, return command line argument

Parameters

• jobname – name of the job

• use_queue – is the job submitted to a queuing system or not

• subhost – host entry for computing slots

• num_gpu – number of gpu for each window

• num_cpu – number of cpu for each window

• num_windows – number of replicas/windows

Returns

list of string for command line argument