Indigo 1.1.4

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Mikhail Rybalkin

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Sep 13, 2012, 12:14:06 PM9/13/12
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Hello!

Indigo 1.1.4 version is ready with the following changes:

* Allene stereocenters detection algorithm is not throwing exception in case there are not atom coordinates
* Aromatic [si] can be loaded from SMILES
* Dearomatization improvements for B, Si, P atoms. There was an issue that the dearomatization method didn't work with the molecule CB1OB(C)OB(C)O1 if it was loaded from SMILES in aromatic form.

New methods:

* atom.setExplicitValence
* atom.radical, atom.setRadical. This methods returns and accepts Indigo.SINGLET, Indigo.DOUBLET or Indigo.TRIPLET radicals.

Thanks to Ferenc for suggestions to add these methods: https://groups.google.com/d/msg/indigo-general/NBqNZ4Ik4-Y/goMuQxL9ZkEJ

With best regards,
Mikhail


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