extractDrugMACCS: Calculate the MACCS Molecular Fingerprints (in Compact...
In nanxstats/Rcpi: Molecular Informatics Toolkit for Compound-Protein Interaction in Drug Discovery
extractDrugMACCS R Documentation
Calculate the MACCS Molecular Fingerprints (in Compact Format)
Description
Calculate the MACCS Molecular Fingerprints (in Compact Format)
Usage
extractDrugMACCS(molecules, silent = TRUE)
Arguments
molecules
Parsed molucule object.
silent
Logical. Whether the calculating process
should be shown or not, default is TRUE.
Details
The popular 166 bit MACCS keys described by MDL.
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.
See Also
extractDrugMACCSComplete
Examples
smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi')
mol = readMolFromSmi(smi, type = 'mol')
fp = extractDrugMACCS(mol)
head(fp)
nanxstats/Rcpi documentation built on Sept. 24, 2024, 9:36 a.m.
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| extractDrugMACCS | R Documentation |
Calculate the MACCS Molecular Fingerprints (in Compact Format)
Description
Calculate the MACCS Molecular Fingerprints (in Compact Format)
Usage
extractDrugMACCS(molecules, silent = TRUE)
Arguments
molecules |
Parsed molucule object. |
silent |
Logical. Whether the calculating process
should be shown or not, default is |
Details
The popular 166 bit MACCS keys described by MDL.
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.
See Also
extractDrugMACCSComplete
Examples
smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi')
mol = readMolFromSmi(smi, type = 'mol')
fp = extractDrugMACCS(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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