extractDrugEstateComplete: Calculate the E-State Molecular Fingerprints (in Complete...
In nanxstats/Rcpi: Molecular Informatics Toolkit for Compound-Protein Interaction in Drug Discovery
extractDrugEstateComplete R Documentation
Calculate the E-State Molecular Fingerprints (in Complete Format)
Description
Calculate the E-State Molecular Fingerprints (in Complete Format)
Usage
extractDrugEstateComplete(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
An integer vector or a matrix. Each row represents one molecule,
the columns represent the fingerprints.
See Also
extractDrugEstate
Examples
smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi')
mol = readMolFromSmi(smi, type = 'mol')
fp = extractDrugEstateComplete(mol)
dim(fp)
nanxstats/Rcpi documentation built on Sept. 24, 2024, 9:36 a.m.
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.
| extractDrugEstateComplete | R Documentation |
Calculate the E-State Molecular Fingerprints (in Complete Format)
Description
Calculate the E-State Molecular Fingerprints (in Complete Format)
Usage
extractDrugEstateComplete(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
An integer vector or a matrix. Each row represents one molecule, the columns represent the fingerprints.
See Also
extractDrugEstate
Examples
smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi')
mol = readMolFromSmi(smi, type = 'mol')
fp = extractDrugEstateComplete(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.
Embedding an R snippet on your website
Add the following code to your website.
For more information on customizing the embed code, read Embedding Snippets.