extractDrugPubChemComplete: Calculate the PubChem Molecular Fingerprints (in Complete...
In road2stat/Rcpi: Molecular Informatics Toolkit for Compound-Protein Interaction in Drug Discovery
extractDrugPubChemComplete R Documentation
Calculate the PubChem Molecular Fingerprints (in Complete Format)
Description
Calculate the PubChem Molecular Fingerprints (in Complete Format)
Usage
extractDrugPubChemComplete(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 881 bit fingerprints defined by PubChem.
Value
An integer vector or a matrix. Each row represents one molecule,
the columns represent the fingerprints.
See Also
extractDrugPubChem
Examples
smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi')
mol = readMolFromSmi(smi, type = 'mol')
fp = extractDrugPubChemComplete(mol)
dim(fp)
road2stat/Rcpi documentation built on Sept. 17, 2024, 9:44 p.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.
| extractDrugPubChemComplete | R Documentation |
Calculate the PubChem Molecular Fingerprints (in Complete Format)
Description
Calculate the PubChem Molecular Fingerprints (in Complete Format)
Usage
extractDrugPubChemComplete(molecules, silent = TRUE)
Arguments
molecules |
Parsed molucule object. |
silent |
Logical. Whether the calculating process
should be shown or not, default is |
Details
Calculate the 881 bit fingerprints defined by PubChem.
Value
An integer vector or a matrix. Each row represents one molecule, the columns represent the fingerprints.
See Also
extractDrugPubChem
Examples
smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi')
mol = readMolFromSmi(smi, type = 'mol')
fp = extractDrugPubChemComplete(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.