Re: [Joelib-help] canonifier?

[Joerg K. W. <we...@in...>]

Hi Andreas,

sorry for the late reply i was in holiday for three weeks.

> does Joelib provide a functionality to obtain a canonified version of a SMILES string?
Definitely, as far as the Morgan algorithm can be used for canonization.

Just set
joelib.io.types.Smiles.canonical=false
in joelib.properties to 'true'

or copy code fragment from:
joelib.io.types.Smiles

Kind regards, Joerg

-- 
Dipl. Chem. Joerg K. Wegner
Center of Bioinformatics Tuebingen (ZBIT)
Department of Computer Architecture
Univ. Tuebingen, Sand 1, D-72076 Tuebingen, Germany
Phone: (+49/0) 7071 29 78970
Fax: (+49/0) 7071 29 5091
E-Mail: mailto:we...@in...
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