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align command won't work #22

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yakomaxa opened this issue Oct 17, 2023 · 5 comments
Open

align command won't work #22

yakomaxa opened this issue Oct 17, 2023 · 5 comments
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@yakomaxa
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When executing "align protein1, protein2" the session crashes.

@yakomaxa
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Note that "super" runs.

@yakomaxa
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yakomaxa commented Oct 17, 2023

I guess this is because pymol cannot access permutation matrix.

@yakomaxa
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@yakomaxa yakomaxa added the bug Something isn't working label Oct 19, 2023
@hikarino-my
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hikarino-my commented Oct 22, 2023

This is because PYMOL_PATH environment variable is not set by guess_pymol_path.
https://github.com/schrodinger/pymol-open-source/blob/d59041b68ce95fc9f72c54a3cce72437fe679b3e/modules/pymol/__init__.py#L175
https://github.com/schrodinger/pymol-open-source/blob/d59041b68ce95fc9f72c54a3cce72437fe679b3e/modules/pymol/__init__.py#L207
PYMOL_PATH is usually /lib/python3.10/site-packages/pymol/pymol_path.
This will be created by install_pymol_path.
https://github.com/schrodinger/pymol-open-source/blob/d59041b68ce95fc9f72c54a3cce72437fe679b3e/setup.py#L198

So, adding pymol/pymol_path/data folder into pymol-2.6.0a0-cp39-cp39-emscripten_3_1_46_wasm32.whl will solve this.

I checked it by unzipping whl, adding data folder and re-zipping it.

@yakomaxa
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Thank you for suggesting the solution. I'll try your workaround when I have time. Your workaround will also solve some of other problem related to data directory.

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