load.molecules {rcdk} | R Documentation |
The CDK can read a variety of molecular structure formats. This function encapsulates the calls to the CDK API to load a structure given its filename
load.molecules(molfiles=NA, aromaticity = TRUE, typing = TRUE, verbose=FALSE)
molfiles |
A character vector of filenames. Note that the full
path to the files should be provided. URL's can also be used as
paths. In such a case, the URL should start with "http://" |
aromaticity |
If TRUE then aromaticity detection is
performed on all loaded molecules. If this fails for a given
molecule, then the molecule is set to NA in the return list |
typing |
If TRUE then atom typing is
performed on all loaded molecules. The assigned types will be CDK
internal types. If this fails for a given
molecule, then the molecule is set to NA in the return list |
verbose |
If TRUE, output (such as file download progress) will be bountiful |
A list of CDK Molecule
objects, which can be used in other rcdk
functions
Rajarshi Guha (rguha@indiana.edu)