R/316-extractDrugCarbonTypes.R
extractDrugCarbonTypes.Rd
Topological Descriptor Characterizing the Carbon Connectivity in Terms of Hybridization
extractDrugCarbonTypes(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 9 columns named
C1SP1
, C2SP1
, C1SP2
, C2SP2
, C3SP2
,
C1SP3
, C2SP3
, C3SP3
and C4SP3
.
Calculates the carbon connectivity in terms of hybridization. The function calculates 9 descriptors in the following order:
C1SP1
- triply hound carbon bound to one other carbon
C2SP1
- triply bound carbon bound to two other carbons
C1SP2
- doubly hound carbon bound to one other carbon
C2SP2
- doubly bound carbon bound to two other carbons
C3SP2
- doubly bound carbon bound to three other carbons
C1SP3
- singly bound carbon bound to one other carbon
C2SP3
- singly bound carbon bound to two other carbons
C3SP3
- singly bound carbon bound to three other carbons
C4SP3
- singly bound carbon bound to four other carbons
# NOT RUN { smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') # }# NOT RUN { mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugCarbonTypes(mol) head(dat) # }