extractDrugIPMolecularLearning: Calculate the Descriptor that Evaluates the Ionization...
In Rcpi: Molecular Informatics Toolkit for Compound-Protein Interaction in Drug Discovery
Description
Usage
Arguments
Details
Value
Author(s)
Examples
Description
Calculate the Descriptor that Evaluates the Ionization Potential
Usage
1
extractDrugIPMolecularLearning(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 ionization potential of a molecule.
The descriptor assumes that explicit hydrogens have been added to the molecules.
Value
A data frame, each row represents one of the molecules,
each column represents one feature.
This function returns one column named MolIP.
Author(s)
Nan Xiao <https://nanx.me>
Examples
1
2
3
4
5
smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi')
mol = readMolFromSmi(smi, type = 'mol')
dat = extractDrugIPMolecularLearning(mol)
head(dat)
Rcpi documentation built on Nov. 8, 2020, 8:23 p.m.
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Description Usage Arguments Details Value Author(s) Examples
Description
Calculate the Descriptor that Evaluates the Ionization Potential
Usage
1 | extractDrugIPMolecularLearning(molecules, silent = TRUE)
|
Arguments
molecules |
Parsed molucule object. |
silent |
Logical. Whether the calculating process
should be shown or not, default is |
Details
Calculate the ionization potential of a molecule. The descriptor assumes that explicit hydrogens have been added to the molecules.
Value
A data frame, each row represents one of the molecules,
each column represents one feature.
This function returns one column named MolIP.
Author(s)
Nan Xiao <https://nanx.me>
Examples
1 2 3 4 5 | smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi')
mol = readMolFromSmi(smi, type = 'mol')
dat = extractDrugIPMolecularLearning(mol)
head(dat)
|
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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