Hi Nick,

Sorry for the delay. I canít really answer these firmly as the linked tools arenít really documented..

Principal quantum number (intrinsic state)

Not sure

Valens electrons

There is an Atom.getValence() method but it isnít documented as to what this provides. I tend to use it for bonded valence but Iím sure some methods use it for total valence electrons. AtomValenceTool might be of use:

http://cdk.github.io/cdk/1.5/docs/api/index.html?org/openscience/cdk/qsar/AtomValenceTool.html

Lone pairs

LonePairElectronChecker might be of use:

http://cdk.github.io/cdk/1.5/docs/api/index.html?org/openscience/cdk/tools/LonePairElectronChecker.html

Cheers,
J

On 9 Jul 2014, at 08:03, Nikolay Kochev <nick@uni-plovdiv.net> wrote:

Hello

I am interested is there a direct way to obtain in CDK following local
atom properties:

Principal quantum number (intrinsic state)
Valens electrons
Lone pairs


With best regards
Nick
(N. Kochev)

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