read.SDFstr {ChemmineR} | R Documentation |
SDFstr
Imports one or many molecules from an SD/MOL file and stores it in an SDFstr
container.
read.SDFstr(sdfstr)
sdfstr |
path/name to an SD file; alternatively one can pass on a |
...
SDFstr |
for details see ?"SDFstr-class" |
Thomas Girke
SDF format defintion: http://www.symyx.com/downloads/public/ctfile/ctfile.jsp
Functions: read.SDFset
## Write instance of SDFstr class to SD file data(sdfsample); sdfset <- sdfsample sdfstr <- as(sdfset, "SDFstr") # write.SDF(sdfset[1:4], file="sub.sdf") ## Import SD file # read.SDFstr("sub.sdf") ## Pass on SDFstr object sdfstr <- as(sdfset, "SDFstr") read.SDFset(sdfstr)