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test_tautomer.py extended results in C++ implementation #29

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doctorx84 opened this issue Sep 8, 2018 · 1 comment
Open

test_tautomer.py extended results in C++ implementation #29

doctorx84 opened this issue Sep 8, 2018 · 1 comment

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@doctorx84
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doctorx84 commented Sep 8, 2018

Hi,

I implemented a part of MolVS in C++.
Close to everything is working fine (against the examples in the test units).
Just the tautomer enumeration are getting different (extended) results.
(The canonicalize function returning the right results as well.)

In case of the example c1(ccccc1)CC(=O)C i get the following results:
C=C(O)C=C1C=CC=CC1
C=C(O)C=C1C=CCC=C1
C=C(O)Cc1ccccc1
CC(=O)C=C1C=CC=CC1
CC(=O)C=C1C=CCC=C1
CC(=O)Cc1ccccc1
CC(O)=Cc1ccccc1

This seems reasonable to me but in your test unit you are just testing against:
C=C(O)Cc1ccccc1
CC(=O)Cc1ccccc1
CC(O)=Cc1ccccc1

From my side it seems that you get just the aromatic results.

Now my questions:
Have you validated the tests?
Wich version of the RDKit was used? (I use currently 2017_09_3)
Any suggestions what could be wrong (With pleasure i will post my code if someone wants to help me!)
(Maybe i did a stupid mistake but after days of searching i couldn't find it)

Thank you in advance!

@UnixJunkie
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I think there is a google summer of code related to this project.
Probably involved people could help you if they see the code.

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