smartBonds: Quickly detects specific functional groups in a molecule
In toxicpeng/indoortransformer: Predict Indoor Transformation Products
smartBonds R Documentation
Quickly detects specific functional groups in a molecule
Description
Detects specific functional groups in a molecule (SMILES format) and returns a vector of functional group strings named with atom indices (Structure-Data Format). Faster and more lightweight than findBonds().
Usage
smartBonds(smiles, grps)
Arguments
smiles
A SMILES-formatted molecule string.
grps
A predefined character vector of functional groups.
Value
A named character vector.
toxicpeng/indoortransformer documentation built on April 15, 2022, 6:38 p.m.
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| smartBonds | R Documentation |
Quickly detects specific functional groups in a molecule
Description
Detects specific functional groups in a molecule (SMILES format) and returns a vector of functional group strings named with atom indices (Structure-Data Format). Faster and more lightweight than findBonds().
Usage
smartBonds(smiles, grps)
Arguments
smiles |
A SMILES-formatted molecule string. |
grps |
A predefined character vector of functional groups. |
Value
A named character vector.
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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