extrDrugKR: Calculate the KR (Klekota and Roth) Molecular Fingerprints...
In wind22zhu/BioMedR: Generating Various Molecular Representations for Chemicals, Proteins, DNAs, RNAs and Their Interactions
Description
Usage
Arguments
Details
Value
Author(s)
See Also
Examples
Description
Calculate the KR (Klekota and Roth) Molecular Fingerprints (in Compact Format)
Usage
1
extrDrugKR(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
A list, each component represents one of the molecules, each element
in the component represents the index of which element in the fingerprint is 1.
Each component's name is the length of the fingerprints.
Author(s)
Min-feng Zhu <wind2zhu@163.com>,
Nan Xiao <http://r2s.name>
See Also
extrDrugKRComplete
Examples
1
2
3
4
smi = system.file('vignettedata/test.smi', package = 'BioMedR')
mol = readMolFromSmi(smi, type = 'mol')
fp = extrDrugKR(mol)
head(fp)
wind22zhu/BioMedR documentation built on Oct. 21, 2019, 12:51 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 Compact Format)
Usage
1 | extrDrugKR(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
A list, each component represents one of the molecules, each element in the component represents the index of which element in the fingerprint is 1. Each component's name is the length of the fingerprints.
Author(s)
Min-feng Zhu <wind2zhu@163.com>, Nan Xiao <http://r2s.name>
See Also
extrDrugKRComplete
Examples
1 2 3 4 | smi = system.file('vignettedata/test.smi', package = 'BioMedR')
mol = readMolFromSmi(smi, type = 'mol')
fp = extrDrugKR(mol)
head(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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