atomcount {ChemmineR} | R Documentation |
Functions to compute molecular properties: weight, formula, atom frequencies, etc.
atomcount(x, addH = FALSE, ...) atomcountMA(x, ...) MW(x, mw=atomprop, ...) MF(x, ...)
x |
object of class |
mw |
|
addH |
'addH = TRUE' should be passed on to any of these function to add hydrogens that are often not specified in SD files |
... |
Arguments to be passed to/from other methods. |
...
named vector |
|
list |
|
matrix |
|
Thomas Girke
Standard atomic weights (2005) from: http://iupac.org/publications/pac/78/11/2051/
Functions: datablock
, datablocktag
## Instance of SDFset class data(sdfsample) sdfset <- sdfsample ## Compute properties; to consider missing hydrogens, set 'addH = TRUE' MW(sdfset[1:4], addH = FALSE) MF(sdfset[1:4], addH = FALSE) atomcount(sdfset[1:4], addH = FALSE) propma <- atomcountMA(sdfset[1:4], addH = FALSE) boxplot(propma, main="Atom Frequency") ## Example for injecting a custom matrix/data frame into the data block of an ## SDFset and then writing it to an SD file props <- data.frame(MF=MF(sdfset), MW=MW(sdfset), atomcountMA(sdfset)) datablock(sdfset) <- props view(sdfset[1:4]) # write.SDF(sdfset[1:4], file="sub.sdf", sig=TRUE, cid=TRUE)