rcdk: is.connected – R documentation

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is.connected

Tests whether the molecule is fully connected.

Description

A single molecule will be represented as a complete graph. In some cases, such as for molecules in salt form, or after certain operations such as bond splits, the molecular graph may contained disconnected components. This method can be used to tested whether the molecule is complete (i.e. fully connected).

Usage

is.connected(mol)

Arguments

mol

The molecule to query. Should be a 'jobjRef' representing an 'IAtomContainer'

Value

'TRUE' if molecule is complete, 'FALSE' otherwise

Author(s)

Rajarshi Guha (rajarshi.guha@gmail.com)

Examples

m <- parse.smiles("CC.CCCCCC.CCCC")[[1]]
is.connected(m)

rcdk

Interface to the 'CDK' Libraries

v3.5.0

LGPL

Authors

Rajarshi Guha [aut, cph], Zachary Charlop-Powers [cre], Emma Schymanski [ctb]

Initial release

2020-03-06