extractDrugAIO {Rcpi} | R Documentation |
Calculate All Molecular Descriptors in Rcpi at Once
extractDrugAIO(molecules, silent = TRUE, warn = TRUE)
molecules |
Parsed molucule object. |
silent |
Logical. Whether the calculating process should be
shown or not, default is |
warn |
Logical. Whether the warning about some descriptors
need the 3D coordinates should be shown or not after the calculation,
default is |
This function calculates all the molecular descriptors in the Rcpi package at once.
A data frame, each row represents one of the molecules, each column represents one descriptor. Currently, this function returns total 293 descriptors composed of 48 descriptor types.
Note that we need 3-D coordinates of the molecules to calculate
some of the descriptors, if not provided, these descriptors
values will be NA
.
Nan Xiao <https://nanx.me>
# Load 20 small molecules that have 3D coordinates sdf = system.file('sysdata/OptAA3d.sdf', package = 'Rcpi') mol = readMolFromSDF(sdf) dat = extractDrugAIO(mol, warn = FALSE)