Description Usage Arguments Details Value Note Author(s) Examples
Calculate the Ratio of Length to Breadth Descriptor
1 | extractDrugLengthOverBreadth(molecules, silent = TRUE)
|
molecules |
Parsed molucule object. |
silent |
Logical. Whether the calculating process
should be shown or not, default is |
Calculates the Ratio of Length to Breadth, as a result ti does not perform any orientation and only considers the X & Y extents for a series of rotations about the Z axis (in 10 degree increments).
A data frame, each row represents one of the molecules,
each column represents one feature.
This function returns two columns named LOBMAX
and LOBMIN
:
LOBMAX
- The maximum L/B ratio;
LOBMIN
- The L/B ratio for the rotation that results in the
minimum area (defined by the product of the X & Y extents for that orientation).
The descriptor assumes that the atoms have been configured.
Nan Xiao <https://nanx.me>
1 2 3 4 5 | sdf = system.file('sysdata/OptAA3d.sdf', package = 'Rcpi')
mol = readMolFromSDF(sdf)
dat = extractDrugLengthOverBreadth(mol)
head(dat)
|
OpenJDK 64-Bit Server VM warning: Can't detect primordial thread stack location - find_vma failed
LOBMAX LOBMIN
1 1.662321 1.662321
2 1.584020 1.584020
3 1.186100 1.149565
4 1.154386 1.018091
5 1.087556 1.087556
6 1.735749 1.735749
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