Reaction mapping not respecting element type

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Daniel Lowe

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Feb 5, 2012, 10:10:53 AM2/5/12
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IndigoObject reaction = indigo.createReaction();
reaction.addProduct(indigo.loadMolecule("COC(C1=C(C=CC(=C1)I)OCC(=O)OCC)=O"));
reaction.addReactant(indigo.loadMolecule("COC(C1=C(C=CC(=C1)I)O)=O"));
reaction.addReactant(indigo.loadMolecule("C(C)C(C(=O)O)Br"));
reaction.addReactant(indigo.loadMolecule("CC(C)=O"));

reaction.automap("discard");

produces:
[CH3:1][O:2][C:3](=[O:12])[C:4]1[CH:9]=[C:8]([I:10])[CH:7]=[CH:6][C:
5]=1[OH:11].C([CH:15](Br)[C:16]([OH:18])=[O:17])C.[CH3:20][C:21]
(=O)C>>[CH3:1][O:2][C:3](=[O:12])[C:4]1[CH:9]=[C:8]([I:10])[CH:7]=[CH:
6][C:5]=1[O:11][CH2:18][C:16]([O:15][CH2:20][CH3:21])=[O:17]

Mappings 15 and 18 appear to be back to front (15, a carbon, is an
oxygen in the product whilst 18, an oxygen, is a carbon in the product)

Savelyev Alexander

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Feb 7, 2012, 5:12:45 AM2/7/12
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Thank you for the bug report. The bug was fixed. The version will be
available in the nearest future (it will be reported in this topic).

Savelyev Alexander

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Feb 29, 2012, 5:00:21 AM2/29/12
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Hi,

I promised to report in this topic about the issue. The fixed AAM
algorithm is available now in the indigo 1.1 beta9 version.

With best regards ,
Alexander
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