LSalign | Transformation Bug

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zenon
Posts: 2
Joined: Wed Dec 15, 2021 8:57 am

LSalign | Transformation Bug

Post 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.
Attachments
LSalign_TranformationBug.zip
(2.75 KiB) Downloaded 125 times
xiaogenz
Posts: 139
Joined: Sun Apr 25, 2021 12:02 am

Re: LSalign | Transformation Bug

Post 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 727 times
Attachments
input.zip
(5.41 KiB) Downloaded 114 times
zenon
Posts: 2
Joined: Wed Dec 15, 2021 8:57 am

Re: LSalign | Transformation Bug

Post by zenon »

Many thanks for explaining the source of the problem. Now, everything works as expected.
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