findBonds: Detects specific functional groups in a molecule.
In toxicpeng/indoortransformer: Predict Indoor Transformation Products
findBonds R Documentation
Detects specific functional groups in a molecule.
Description
Detects specific functional groups in a molecule (SMILES format) and returns a table containing detailed SDF information. Slower than smartBonds(), but provides more detailed information.
Usage
findBonds(smiles, targetGroup)
Arguments
smiles
A SMILES-formatted molecule string.
targetGroup
A predefined character vector of functional groups.
Value
A tibble containing bond block and atom block information for each functional group detected.
toxicpeng/indoortransformer documentation built on April 15, 2022, 6:38 p.m.
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| findBonds | R Documentation |
Detects specific functional groups in a molecule.
Description
Detects specific functional groups in a molecule (SMILES format) and returns a table containing detailed SDF information. Slower than smartBonds(), but provides more detailed information.
Usage
findBonds(smiles, targetGroup)
Arguments
smiles |
A SMILES-formatted molecule string. |
targetGroup |
A predefined character vector of functional groups. |
Value
A tibble containing bond block and atom block information for each functional group detected.
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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