Description Usage Arguments Examples
This function allows user to detect potential referencing errors by comparing observed and computed chemical shifts
1 2 | accuracy_estimate(observed_chemical_shifts, computed_chemical_shifts,
residue_and_nucleus_based = FALSE, verbose = FALSE)
|
observed_chemical_shifts |
observed chemical shift dataframe. Should contain field: resname, resid, nucleus, expCS. |
computed_chemical_shifts |
computed chemical shift dataframe. Should contain field: resname, resid, nucleus, predCS |
residue_and_nucleus_based |
if TRUE, both residue type and nucleus are considered when detecting errors. Default considers only nucleus type |
verbose |
if TRUE, print progress log from MCMCpack. Default is FALSE |
1 2 | detect_referencing_error(observed_chemical_shifts, computed_chemical_shifts, residue_and_nucleus_based=TRUE)
detect_referencing_error(observed_chemical_shifts, computed_chemical_shifts, residue_and_nucleus_based=FALSE)
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