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

In rcdk: Interface to the 'CDK' Libraries

Convert implicit hydrogens to explicit.

Description

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.

Usage

convert.implicit.to.explicit(mol)

Arguments

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

Author(s)

Rajarshi Guha ([e-mail])

See Also

get.hydrogen.count, remove.hydrogens, set.atom.types

rcdk documentation built on July 9, 2023, 7:27 p.m.