fingerprint_OB: Fingerprints from OpenBabel
In ChemmineOB: R interface to a subset of OpenBabel functionalities
Description
Usage
Arguments
Value
Author(s)
Examples
Description
Generates fingerprints using OpenBabel. The compound format
can be specified as anything supported by OpenBabel.
The fingerprint name can also be specified.
Usage
1
fingerprint_OB(obmolRefs, fingerprintName)
Arguments
obmolRefs
A list of OBMol references ( of class '_p_OpenBabel__OBMol') representing the molecules to
compute properites for. If you have your molecules in string format, you can create a list
of OBMol references using the forEachMol function, see the example.
fingerprintName
The name of the fingerprint to generate. A list of available names can be found with
"obabel -L fingerprints". Currently that list is: "FP2", "FP3", "FP4", and "MACCS".
Value
A matrix of binary values is returned. There is a row for each compound. The length of a
row is determined by the fingerprint specified.
Author(s)
Kevin Horan
Examples
1
2
3
4
5
## Not run:
molRefs = forEachMol("SMILES","C1CCCCC1\ttest-compound-name",identity)
fingerprint_OB(molRefs,"FP3")
## End(Not run)
ChemmineOB documentation built on April 13, 2021, 6:03 p.m.
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Description Usage Arguments Value Author(s) Examples
Description
Generates fingerprints using OpenBabel. The compound format can be specified as anything supported by OpenBabel. The fingerprint name can also be specified.
Usage
1 | fingerprint_OB(obmolRefs, fingerprintName)
|
Arguments
obmolRefs |
A list of OBMol references ( of class '_p_OpenBabel__OBMol') representing the molecules to
compute properites for. If you have your molecules in string format, you can create a list
of OBMol references using the |
fingerprintName |
The name of the fingerprint to generate. A list of available names can be found with "obabel -L fingerprints". Currently that list is: "FP2", "FP3", "FP4", and "MACCS". |
Value
A matrix of binary values is returned. There is a row for each compound. The length of a row is determined by the fingerprint specified.
Author(s)
Kevin Horan
Examples
1 2 3 4 5 | ## Not run:
molRefs = forEachMol("SMILES","C1CCCCC1\ttest-compound-name",identity)
fingerprint_OB(molRefs,"FP3")
## 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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