remove.hydrogens

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.

Allows the user to access functionality in the
'CDK', a Java framework for chemoinformatics. This allows the user to load
molecules, evaluate fingerprints, calculate molecular descriptors and so on.
In addition, the 'CDK' API allows the user to view structures in 2D.

Zachary CharlopPowers

rcdk

Interface to the 'CDK' Libraries

Rajarshi Guha

Zachary Charlop-Powers

Emma Schymanski

remove.hydrogens function

<dl><dt>mol</dt>
<dd>The molecule to query. Should be a `jobjRef` representing an `IAtomContainer`</dd></dl>

Arguments

Rajarshi Guha (<a href="/link/rajarshi.guha%40gmail.com?package=rcdk&version=3.8.1" data-mini-rdoc="rcdk::rajarshi.guha@gmail.com">rajarshi.guha@gmail.com</a>)

Author

Remove explicit hydrogens. — remove.hydrogens

<dl>

<dt>mol</dt>
<dd>The molecule to query. Should be a `jobjRef` representing an `IAtomContainer`</dd>

</dl>

Rajarshi Guha (<a href='mailto:rajarshi.guha@gmail.com'>rajarshi.guha@gmail.com</a>)

remove.hydrogens: Remove explicit hydrogens.

Description

Usage

Value

Arguments

Author

See Also