extractDrugKRComplete: Calculate the KR (Klekota and Roth) Molecular Fingerprints...
In Rcpi: Molecular Informatics Toolkit for Compound-Protein Interaction in Drug Discovery
Description
Usage
Arguments
Details
Value
Author(s)
See Also
Examples
Description
Calculate the KR (Klekota and Roth) Molecular Fingerprints (in Complete Format)
Usage
1
extractDrugKRComplete(molecules, silent = TRUE)
Arguments
molecules
Parsed molucule object.
silent
Logical. Whether the calculating process
should be shown or not, default is TRUE.
Details
Calculate the 4860 bit fingerprint defined by Klekota and Roth.
Value
An integer vector or a matrix. Each row represents one molecule,
the columns represent the fingerprints.
Author(s)
Nan Xiao <https://nanx.me>
See Also
extractDrugKR
Examples
1
2
3
4
5
smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi')
mol = readMolFromSmi(smi, type = 'mol')
fp = extractDrugKRComplete(mol)
dim(fp)
Rcpi documentation built on Nov. 8, 2020, 8:23 p.m.
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Description Usage Arguments Details Value Author(s) See Also Examples
Description
Calculate the KR (Klekota and Roth) Molecular Fingerprints (in Complete Format)
Usage
1 | extractDrugKRComplete(molecules, silent = TRUE)
|
Arguments
molecules |
Parsed molucule object. |
silent |
Logical. Whether the calculating process
should be shown or not, default is |
Details
Calculate the 4860 bit fingerprint defined by Klekota and Roth.
Value
An integer vector or a matrix. Each row represents one molecule, the columns represent the fingerprints.
Author(s)
Nan Xiao <https://nanx.me>
See Also
extractDrugKR
Examples
1 2 3 4 5 | smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi')
mol = readMolFromSmi(smi, type = 'mol')
fp = extractDrugKRComplete(mol)
dim(fp)
|
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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