propOB: Properties from OpenBabel
In girke-lab/ChemmineR: Cheminformatics Toolkit for R
propOB R Documentation
Properties from OpenBabel
Description
Generates the following descriptors:
"cansmi", "cansmiNS", "formula", "HBA1", "HBA2", "HBD", "InChI",
"InChIKey", "logP", "MR", "MW", "nF","title", "TPSA".
Usage
propOB(sdfSet)
Arguments
sdfSet
An SDFset object.
Value
A data frame with a row for each compound in the given data frame and a named
column for each property.
Author(s)
Kevin Horan
Examples
## Not run:
library(ChemmineR)
data(sdfsample)
propOB(sdfsample)
## End(Not run)
girke-lab/ChemmineR documentation built on July 28, 2023, 10:36 a.m.
R Package Documentation
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| propOB | R Documentation |
Properties from OpenBabel
Description
Generates the following descriptors: "cansmi", "cansmiNS", "formula", "HBA1", "HBA2", "HBD", "InChI", "InChIKey", "logP", "MR", "MW", "nF","title", "TPSA".
Usage
propOB(sdfSet)
Arguments
sdfSet |
An SDFset object. |
Value
A data frame with a row for each compound in the given data frame and a named column for each property.
Author(s)
Kevin Horan
Examples
## Not run:
library(ChemmineR)
data(sdfsample)
propOB(sdfsample)
## End(Not run)
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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