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, Vervielfältigung oder Verbreitung ist verboten. / This e-mail is confidential and may also be legally privileged. If you are not the intended recipient please reply to sender, delete the e-mail and do not disclose its contents to any person. Any unauthorized review, use, disclosure, copying or distribution is strictly prohibited.
test.out
Description: test.out
test.py
Description: test.py
PHo1.mol2
Description: PHo1.mol2
BHo.mol2
Description: BHo.mol2
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