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LSalign | Transformation Bug

Posted: Wed Dec 15, 2021 9:01 am
by zenon
Dear Forum Members,

I recently run into trouble trying to align the two molecules in the attachment on the LSalign web server (https://zhanggroup.org/LS-align/output/ ... 34_470049/). Obviously, the query (3EJQ_transformed.mol2) is split and the transformation is only applied to one part of the molecule.

Is there a simple explanation for this behavior? Is it possible to get rid of this bug?

Many thanks in advance.

Re: LSalign | Transformation Bug

Posted: Thu Dec 16, 2021 7:25 am
by xiaogenz
The error is caused by the file format required by LSalign. I have converted the format of the input model (see attachment) using OpenBabel and the program is working now. Here is the result:
https://zhanggroup.org/LS-align/output/ ... 00_621874/
Please let me know if you have any questions.
51800.png
51800.png (29.76 KiB) Viewed 631 times

Re: LSalign | Transformation Bug

Posted: Mon Apr 04, 2022 3:57 pm
by zenon
Many thanks for explaining the source of the problem. Now, everything works as expected.