fingerprintOB: Fingerprints from OpenBabel
In girke-lab/ChemmineR-release: Cheminformatics Toolkit for R
Description
Usage
Arguments
Value
Author(s)
Examples
Description
Generates fingerprints from SDFsets using OpenBabel. The name of the fingerprint can
also be set and can be anything available through OpenBabel. You can see what this list is by
executing "obabel -L fingerprints". Results are returned as an FPset.
Usage
1
fingerprintOB(sdfSet, fingerprintName)
Arguments
sdfSet
Input compounds to generate fingerprints for.
fingerprintName
The name of the fingerprint in Open Babel. A list of available names can be found
by executing "obabel -L fingerprints". Currently that list is: "FP2", "FP3", "FP4", and "MACCS".
Value
An FPset with an element for each given compound.
Author(s)
Kevin Horan
Examples
1
2
3
4
5
## Not run:
data(sdfsample)
fpset = fingerprintOB(sdfsample)
## End(Not run)
girke-lab/ChemmineR-release documentation built on May 17, 2019, 5:26 a.m.
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.
Description Usage Arguments Value Author(s) Examples
Description
Generates fingerprints from SDFsets using OpenBabel. The name of the fingerprint can also be set and can be anything available through OpenBabel. You can see what this list is by executing "obabel -L fingerprints". Results are returned as an FPset.
Usage
1 | fingerprintOB(sdfSet, fingerprintName)
|
Arguments
sdfSet |
Input compounds to generate fingerprints for. |
fingerprintName |
The name of the fingerprint in Open Babel. A list of available names can be found by executing "obabel -L fingerprints". Currently that list is: "FP2", "FP3", "FP4", and "MACCS". |
Value
An FPset with an element for each given compound.
Author(s)
Kevin Horan
Examples
1 2 3 4 5 | ## Not run:
data(sdfsample)
fpset = fingerprintOB(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.
Embedding an R snippet on your website
Add the following code to your website.
For more information on customizing the embed code, read Embedding Snippets.