Calculate the FMF Descriptor
extractDrugFMF(molecules, silent = TRUE)
molecules | Parsed molucule object. |
---|---|
silent | Logical. Whether the calculating process
should be shown or not, default is |
A data frame, each row represents one of the molecules,
each column represents one feature.
This function returns one column named FMF
.
Calculates the FMF descriptor characterizing molecular complexity in terms of its Murcko framework. This descriptor is the ratio of heavy atoms in the framework to the total number of heavy atoms in the molecule. By definition, acyclic molecules which have no frameworks, will have a value of 0. Note that the authors consider an isolated ring system to be a framework (even though there is no linker).
Yang, Y., Chen, H., Nilsson, I., Muresan, S., & Engkvist, O. (2010). Investigation of the relationship between topology and selectivity for druglike molecules. Journal of medicinal chemistry, 53(21), 7709-7714.
# NOT RUN { smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') # }# NOT RUN { mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugFMF(mol) head(dat) # }