R/323-extractDrugFragmentComplexity.R
extractDrugFragmentComplexity.Rd
Calculate Complexity of a System
extractDrugFragmentComplexity(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 fragC
.
This descriptor calculates the complexity of a system. The complexity is defined in Nilakantan, R. et al. as: $$C = abs(B^2 - A^2 + A) + \frac{H}{100}$$ where C is complexity, A is the number of non-hydrogen atoms, B is the number of bonds and H is the number of heteroatoms.
Nilakantan, R. and Nunn, D.S. and Greenblatt, L. and Walker, G. and Haraki, K. and Mobilio, D., A family of ring system-based structural fragments for use in structure-activity studies: database mining and recursive partitioning., Journal of chemical information and modeling, 2006, 46:1069-1077
# NOT RUN { smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') # }# NOT RUN { mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugFragmentComplexity(mol) head(dat) # }