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question when Spliting Pocket #10

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DM0815 opened this issue Aug 12, 2024 · 2 comments
Open

question when Spliting Pocket #10

DM0815 opened this issue Aug 12, 2024 · 2 comments

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@DM0815
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DM0815 commented Aug 12, 2024

when conducting Spliting Pocket function. I want to use my **.pdb and **.sdf file. I met a error as foolows:
we can not compute the atoms on the surface of protein, because pymol can not be imported
Traceback (most recent call last):
File "produce1xc6.py", line 6, in
pocket_block, _ = SplitPocket._split_pocket_with_surface_atoms(pro, lig, dist_cutoff)
File "/home/dmeng/protein/PocketFlow/pocket_flow/utils/process_raw.py", line 68, in _split_pocket_with_surface_atoms
protein.compute_surface_atoms()
File "/home/dmeng/protein/PocketFlow/pocket_flow/utils/ParseFile.py", line 465, in compute_surface_atoms
pymol.cmd.load(self.pdb_file)
NameError: name 'pymol' is not defined
BTW, I installed your env file successfully and can run your code of Molecular generation. Can you give some suggestions. Thanks.

@DM0815
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DM0815 commented Aug 12, 2024

when I conducted pip3 install pymol. It reminds that
Requirement already satisfied: pymol in ****/envs/pocketflow/lib/python3.8/site-packages (2.4.1)

[notice] A new release of pip is available: 23.3.2 -> 24.2
[notice] To update, run: pip install --upgrade pip

@Saoge123
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Hi, sorry for reply late. It seems to be uncorrect installation of pymol. You can try: 'conda install -c schrodinger pymol' or the commands in https://anaconda.org/schrodinger/pymol

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