desc_3d: Compute all 3D molecular descriptors.
In nanxstats/tidychem: Tidy Chemical Data
desc_3d R Documentation
Compute all 3D molecular descriptors.
Description
Compute all 3D descriptors available in RDKit.
Usage
desc_3d(mols)
Arguments
mols
A tidymol object.
Note
Since there is some randomization in the conformer generation
process, there would be some small numerical differences in the
calculated descriptors in each different run.
Examples
mol <- parse_smiles("Cc1ccccc1")
mols <- read_smiles(tidychem_example("smi-multiple.smi"))
desc_3d(mol)
desc_3d(mols)
nanxstats/tidychem documentation built on Sept. 16, 2024, 9:32 a.m.
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| desc_3d | R Documentation |
Compute all 3D molecular descriptors.
Description
Compute all 3D descriptors available in RDKit.
Usage
desc_3d(mols)
Arguments
mols |
A |
Note
Since there is some randomization in the conformer generation process, there would be some small numerical differences in the calculated descriptors in each different run.
Examples
mol <- parse_smiles("Cc1ccccc1")
mols <- read_smiles(tidychem_example("smi-multiple.smi"))
desc_3d(mol)
desc_3d(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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