remove.hydrogens: Remove explicit hydrogens.
In rcdk: Interface to the 'CDK' Libraries
remove.hydrogens R Documentation
Remove explicit hydrogens.
Description
Create an copy of the original structure with explicit hydrogens removed.
Stereochemistry is updated but up and down bonds in a depiction may need
to be recalculated. This can also be useful for descriptor calculations.
Usage
remove.hydrogens(mol)
Arguments
mol
The molecule to query. Should be a 'jobjRef' representing an 'IAtomContainer'
Value
A copy of the original molecule, with explicit hydrogens removed
Author(s)
Rajarshi Guha (rajarshi.guha@gmail.com)
See Also
get.hydrogen.count, get.total.hydrogen.count
rcdk documentation built on July 9, 2023, 7:27 p.m.
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| remove.hydrogens | R Documentation |
Remove explicit hydrogens.
Description
Create an copy of the original structure with explicit hydrogens removed. Stereochemistry is updated but up and down bonds in a depiction may need to be recalculated. This can also be useful for descriptor calculations.
Usage
remove.hydrogens(mol)
Arguments
mol |
The molecule to query. Should be a 'jobjRef' representing an 'IAtomContainer' |
Value
A copy of the original molecule, with explicit hydrogens removed
Author(s)
Rajarshi Guha (rajarshi.guha@gmail.com)
See Also
get.hydrogen.count, get.total.hydrogen.count
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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