get_canonical_smiles: Convert SMILES strings to canonical SMILES strings
In dongminjung/DeepPINCS: Protein Interactions and Networks with Compounds based on Sequences using Deep Learning
Description
Usage
Arguments
Value
Author(s)
References
See Also
Examples
Description
There may be many different ways to construct the SMILES string for a given molecule. A canonical representation is a unique ordering of the atoms for a given molecular graph.
Usage
1
get_canonical_smiles(smiles)
Arguments
smiles
SMILES strings
Value
canonical representation of SMILES
Author(s)
Dongmin Jung
References
Leach, A. R., & Gillet, V. J. (2007). An introduction to chemoinformatics. Springer.
See Also
rcdk::parse.smile, rcdk::get.smiles, rcdk::smiles.flavors
Examples
1
get_canonical_smiles(example_cpi[1, 1])
dongminjung/DeepPINCS documentation built on Dec. 20, 2021, 12:13 a.m.
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Description Usage Arguments Value Author(s) References See Also Examples
Description
There may be many different ways to construct the SMILES string for a given molecule. A canonical representation is a unique ordering of the atoms for a given molecular graph.
Usage
1 | get_canonical_smiles(smiles)
|
Arguments
smiles |
SMILES strings |
Value
canonical representation of SMILES
Author(s)
Dongmin Jung
References
Leach, A. R., & Gillet, V. J. (2007). An introduction to chemoinformatics. Springer.
See Also
rcdk::parse.smile, rcdk::get.smiles, rcdk::smiles.flavors
Examples
1 | get_canonical_smiles(example_cpi[1, 1])
|
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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