fp_maccs: Compute MACCS keys as molecular fingerprints
In nanxstats/tidychem: Tidy Chemical Data
fp_maccs R Documentation
Compute MACCS keys as molecular fingerprints
Description
Compute MACCS keys as molecular fingerprints
Usage
fp_maccs(mols, explicit = FALSE)
Arguments
mols
A tidymol object.
explicit
Return the fingerprints as a vector or matrix?
Default is FALSE.
Examples
mol <- parse_smiles("Cc1ccccc1")
mols <- read_smiles(tidychem_example("smi-multiple.smi"))
fp_maccs(mol)
fp_maccs(mols)
# get fingerprints matrix
fp_maccs(mol, explicit = TRUE)
fp_maccs(mols, explicit = TRUE)
nanxstats/tidychem documentation built on Sept. 16, 2024, 9:32 a.m.
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| fp_maccs | R Documentation |
Compute MACCS keys as molecular fingerprints
Description
Compute MACCS keys as molecular fingerprints
Usage
fp_maccs(mols, explicit = FALSE)
Arguments
mols |
A |
explicit |
Return the fingerprints as a vector or matrix?
Default is |
Examples
mol <- parse_smiles("Cc1ccccc1")
mols <- read_smiles(tidychem_example("smi-multiple.smi"))
fp_maccs(mol)
fp_maccs(mols)
# get fingerprints matrix
fp_maccs(mol, explicit = TRUE)
fp_maccs(mols, explicit = TRUE)
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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