schrodinger.application.desmond.fep_util module¶
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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
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schrodinger.application.desmond.fep_util.
check_subst_code
(source_ct, dest_ct)¶ input: source_ct, dest_ct return: (error_code, msg)
error_code: 0 no inconsistance detected 1 too complicated, need manual inspection-1 error
take input cts and check multiple ring-atom/attachment subst_code, return true if pass
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schrodinger.application.desmond.fep_util.
get_umbrella_mode_command_line
(jobname, subhost, use_queue=1, num_gpu=0, num_cpu=1, num_windows=12)¶ - input: 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
return: list of string for command line argument
given number and of processors, return command line argument