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Dear colleagues, is there a program that, given ligand model coordinates and a ligand library as input, will produce a list of deviations of bond angles and distances from the library values? I am aware that partial statistics, in the form of a list of outliers, are produced by refmac. So clearly, at least the required subroutines must exist. What I envision is a table with one line per defined bond distance/angle and the following columns: bond distance/angle id, absolute deviation from library value, deviation from library value in sigma units. Many thanks in advance, Wolfram Tempel