extractDrugVAdjMa: Descriptor that Calculates the Vertex Adjacency Information...
In nanxstats/Rcpi: Molecular Informatics Toolkit for Compound-Protein Interaction in Drug Discovery
extractDrugVAdjMa R Documentation
Descriptor that Calculates the Vertex Adjacency Information of A Molecule
Description
Descriptor that Calculates the Vertex Adjacency Information of A Molecule
Usage
extractDrugVAdjMa(molecules, silent = TRUE)
Arguments
molecules
Parsed molucule object.
silent
Logical. Whether the calculating process
should be shown or not, default is TRUE.
Details
Vertex adjacency information (magnitude):
1 + \log_2^m where m is the number of heavy-heavy bonds.
If m is zero, then 0 is returned.
Value
A data frame, each row represents one of the molecules,
each column represents one feature.
This function returns one column named VAdjMat.
Examples
smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi')
mol = readMolFromSmi(smi, type = 'mol')
dat = extractDrugVAdjMa(mol)
head(dat)
nanxstats/Rcpi documentation built on Sept. 24, 2024, 9:36 a.m.
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| extractDrugVAdjMa | R Documentation |
Descriptor that Calculates the Vertex Adjacency Information of A Molecule
Description
Descriptor that Calculates the Vertex Adjacency Information of A Molecule
Usage
extractDrugVAdjMa(molecules, silent = TRUE)
Arguments
molecules |
Parsed molucule object. |
silent |
Logical. Whether the calculating process
should be shown or not, default is |
Details
Vertex adjacency information (magnitude):
1 + \log_2^m where m is the number of heavy-heavy bonds.
If m is zero, then 0 is returned.
Value
A data frame, each row represents one of the molecules,
each column represents one feature.
This function returns one column named VAdjMat.
Examples
smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi')
mol = readMolFromSmi(smi, type = 'mol')
dat = extractDrugVAdjMa(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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