eval.desc: Compute descriptor values for a set of molecules
In rcdk: Interface to the 'CDK' Libraries
eval.desc R Documentation
Compute descriptor values for a set of molecules
Description
Compute descriptor values for a set of molecules
Usage
eval.desc(molecules, which.desc, verbose = FALSE)
Arguments
molecules
A 'list' of molecule objects
which.desc
A character vector listing descriptor class names
verbose
If 'TRUE', verbose output
Value
A 'data.frame' with molecules in the rows and descriptors in the columns. If
a descriptor value cannot be computed for a molecule, 'NA' is returned.
Author(s)
Rajarshi Guha (rajarshi.guha@gmail.com)
rcdk documentation built on July 9, 2023, 7:27 p.m.
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| eval.desc | R Documentation |
Compute descriptor values for a set of molecules
Description
Compute descriptor values for a set of molecules
Usage
eval.desc(molecules, which.desc, verbose = FALSE)
Arguments
molecules |
A 'list' of molecule objects |
which.desc |
A character vector listing descriptor class names |
verbose |
If 'TRUE', verbose output |
Value
A 'data.frame' with molecules in the rows and descriptors in the columns. If a descriptor value cannot be computed for a molecule, 'NA' is returned.
Author(s)
Rajarshi Guha (rajarshi.guha@gmail.com)
R Package Documentation
Browse R Packages
We want your feedback!
Note that we can't provide technical support on individual packages. You should contact the package authors for that.
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