bonds {ChemmineR} | R Documentation |
Returns information about bonds, charges and missing hydrogens in SDF
and SDFset
objects.
bonds(x, type = "bonds")
x |
|
type |
If If |
It is used by many other functions (e.g. MW
, MF
, atomcount
, atomcuntMA
and plot
) to correct for missing hydrogens that are often not specified in SD files.
If x
is of class SDF
, then a single data.frame
or vector
is returned. If x
is of class SDFset
, then a list
of data.frames
or vecotors
is returned that has the same length and order as x
.
Thomas Girke
...
Functions: conMA
Class: SDF
and SDFset
## Instances of SDFset class data(sdfsample) sdfset <- sdfsample ## Returns data frames with bonds and charges bonds(sdfset[1:2], type="bonds") ## Returns charged atoms in each molecule bonds(sdfset[1:2], type="charge") ## Returns the number of missing hydrogens in each molecule bonds(sdfset[1:2], type="addNH")