I’m glad you were able to track that down, it’s an interesting one.
I’ll have to look, but we may be able to fix that on the C++ side.
________________________________
From: thomas....@boehringer-ingelheim.com <thomas....@boehringer-ingelheim.com>
Sent: Tuesday, October 17, 2017 2:27:39 AM
To: rdkit-discuss@lists.sourceforge.net
Subject: Re: [Rdkit-discuss] GetAlignmentTransform
Ok, mystery solved…argsort returns (at least on my Linux box) an int64, which
GetAlignmentTransform obviously cant handle.
Best,
Th.
Mit freundlichen Grüßen / Kind regards,
Dr. Thomas Fox
Boehringer Ingelheim Pharma GmbH & Co. KG
Medicinal Chemistry
Tel.: +49 (7351) 54-7585
Fax: +49 (7351) 83-7585
mailto:thomas....@boehringer-ingelheim.com<mailto:%7bemail%7d>
Pflichtangaben finden Sie unter:
https://www.boehringer-ingelheim.de/unser-unternehmen/gesellschaften-in-deutschland
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Von: thomas....@boehringer-ingelheim.com
[mailto:thomas....@boehringer-ingelheim.com]
Gesendet: Montag, 16. Oktober 2017 16:40
An: rdkit-discuss@lists.sourceforge.net
Betreff: [Rdkit-discuss] GetAlignmentTransform
Hi,
I have a weird problem with the GetAlignmentTransform function when using the
atomMap argument. Depending how I create the underlying tuples and pass them
via zip into the function call, I do get back the transformation matrix or the
error message “cannot extract desired type from sequence”.
As you can see in the attached python code snippet, I either collect the atom
mappings (= atom ids) from the distance matrix and argsort, by generating two
lists and transforming them into two tuples, or by explicitly setting the
tuples. Then I use zip to generate the mappings.
In the latter two cases, things work fine, in the first case they don’t. To me,
the tuples and the list(zip()) look identical, so I do not have an idea why
GetAlignmentTransform throws up.
I have attached two molecule files (essentially benzene and pyridine), the
python code test.py and the output test.out
I would be very grateful if anybody could shed some light on this and explain
what I do wrong.
Best,
Th.
Mit freundlichen Grüßen / Kind regards,
Dr. Thomas Fox
Boehringer Ingelheim Pharma GmbH & Co. KG
Medicinal Chemistry
Tel.: +49 (7351) 54-7585
Fax: +49 (7351) 83-7585
mailto:thomas....@boehringer-ingelheim.com<mailto:%7bemail%7d>
Pflichtangaben finden Sie unter:
https://www.boehringer-ingelheim.de/unser-unternehmen/gesellschaften-in-deutschland
Mandatory information can be found at:
https://www.boehringer-ingelheim.de/unser-unternehmen/gesellschaften-in-deutschland
Diese E-Mail ist vertraulich zu behandeln. Sie kann besonderem rechtlichem
Schutz unterliegen. Wenn Sie nicht der richtige Adressat sind, senden Sie bitte
diese E-Mail an den Absender zurück, löschen die eingegangene E-Mail und geben
den Inhalt der E-Mail nicht weiter. Jegliche unbefugte Bearbeitung, Nutzung,
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