Package schrodinger :: Package application :: Package desmond :: Module fep_util

Module fep_util

Functions

check1_subst_code(source_ct, dest_ct)
take input cts and check single ring-atom/attachment subst_code, return true if pass

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

Variables

[hide private]

logger = log.get_output_logger(name= "fep_util")

__package__ = 'schrodinger.application.desmond'

Function Details

[hide private]

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