get.desc.engine {rcdk} | R Documentation |
The CDK DescriptorEngine
class allows automated calculation of
all available descriptors of a specified type. Note that this may not
be a good idea under R since certain descriptors may throw exceptions
which cannot be easily caught in rJava. However it is possible to
obtaina a variety of information from this object such as the class
names of the available descriptors, instances of these descriptors and
so on.
get.desc.engine(type = 'molecular')
type |
A character argument indicating the type of descriptors to consider. Possible values are: bond, atomic, molecular |
A DescriptorEngine
object
Rajarshi Guha (rguha@indiana.edu)
get.desc.classnames
, eval.desc
, get.desc.values