fp_torsion: Compute topological torsions fingerprints.
In nanxstats/tidychem: Tidy Chemical Data
fp_torsion R Documentation
Compute topological torsions fingerprints.
Description
Compute topological torsions fingerprints.
Usage
fp_torsion(mols)
Arguments
mols
A tidymol object.
Note
The vectorized version of this fingerprint has a dimensionality
of millions, which is usually considered too high for direct
statistical modeling. Therefore we did not include the option
to return the explicit fingerprint matrix here.
Examples
mol <- parse_smiles("Cc1ccccc1")
mols <- read_smiles(tidychem_example("smi-multiple.smi"))
fp_torsion(mol)
fp_torsion(mols)
nanxstats/tidychem documentation built on Sept. 16, 2024, 9:32 a.m.
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| fp_torsion | R Documentation |
Compute topological torsions fingerprints.
Description
Compute topological torsions fingerprints.
Usage
fp_torsion(mols)
Arguments
mols |
A |
Note
The vectorized version of this fingerprint has a dimensionality of millions, which is usually considered too high for direct statistical modeling. Therefore we did not include the option to return the explicit fingerprint matrix here.
Examples
mol <- parse_smiles("Cc1ccccc1")
mols <- read_smiles(tidychem_example("smi-multiple.smi"))
fp_torsion(mol)
fp_torsion(mols)
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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