extractDrugEstate: Calculate the E-State Molecular Fingerprints (in Compact...
In nanxstats/Rcpi: Molecular Informatics Toolkit for Compound-Protein Interaction in Drug Discovery
extractDrugEstate R Documentation
Calculate the E-State Molecular Fingerprints (in Compact Format)
Description
Calculate the E-State Molecular Fingerprints (in Compact Format)
Usage
extractDrugEstate(molecules, silent = TRUE)
Arguments
molecules
Parsed molucule object.
silent
Logical. Whether the calculating process
should be shown or not, default is TRUE.
Details
79 bit fingerprints corresponding to the E-State atom types
described by Hall and Kier.
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
extractDrugEstateComplete
Examples
smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi')
mol = readMolFromSmi(smi, type = 'mol')
fp = extractDrugEstate(mol)
head(fp)
nanxstats/Rcpi documentation built on Sept. 24, 2024, 9:36 a.m.
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| extractDrugEstate | R Documentation |
Calculate the E-State Molecular Fingerprints (in Compact Format)
Description
Calculate the E-State Molecular Fingerprints (in Compact Format)
Usage
extractDrugEstate(molecules, silent = TRUE)
Arguments
molecules |
Parsed molucule object. |
silent |
Logical. Whether the calculating process
should be shown or not, default is |
Details
79 bit fingerprints corresponding to the E-State atom types described by Hall and Kier.
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
extractDrugEstateComplete
Examples
smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi')
mol = readMolFromSmi(smi, type = 'mol')
fp = extractDrugEstate(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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