convert.implicit.to.explicit

In some cases, a molecule may not have any hydrogens (such as when read
in from an MDL MOL file that did not have hydrogens or SMILES with no
explicit hydrogens). In such cases, this method
will add implicit hydrogens and then convert them to explicit ones. The 
newly added H's will not have any 2D or 3D coordinates associated with them.
Ensure that the molecule has been typed beforehand.

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

convert.implicit.to.explicit 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

Convert implicit hydrogens to explicit. — convert.implicit.to.explicit

<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>)

convert.implicit.to.explicit: Convert implicit hydrogens to explicit.

Description

Usage

Arguments

Author

See Also