[Chimera-users] Is there an option to open pdbqt as PDB format smoothly?

[夏前程]

Thanks Eric, that's exactly what I need.



-----原始邮件-----
发件人:"Eric Pettersen" <pett at cgl.ucsf.edu>
发送时间:2022-12-28 03:20:05 (星期三)
收件人: "夏前程" <xiaqiancheng at nibs.ac.cn>
抄送: Chimera <chimera-users at cgl.ucsf.edu>
主题: Re: [Chimera-users] Is there an option to open pdbqt as PDB format smoothly?

Hi Qiancheng,
You would need to modify <your Chimera installation>/share/chimera/__init__.py.  On line 1436, change:


                        _openPDBModel, (".pdb", ".pdb1", ".ent", ".pqr"), ("pdb",),

to:


                        _openPDBModel, (".pdb", ".pdb1", ".ent", ".pqr", ".pdbqt"), ("pdb",),


keeping the indentation the same.  On a Mac, <your Chimera installation> is Chimera.app/Contents/Resources.


--Eric


Eric Pettersen
UCSF Computer Graphics Lab



On Dec 23, 2022, at 5:20 AM, 夏前程 via Chimera-users <chimera-users at cgl.ucsf.edu> wrote:



Hi Chimera team,

I'm wondering if there is any chance that I can open a .pdbqt file smoothly (just like open a .pdb file ) through some strategies (for example, maybe modifying some source codes?).

Since AutoDock (and vina) always gives a .pdbqt format file but not .pdb format, however the content of which is somewhat like pdb and we always want to open it in pdb format.

This is not an important issue. But if so, the experience will be much better at least for me (Now, I have to choose the PDB format or rename the file suffix into .pdb).




With Regards

Qiancheng Xia

2022/12/23



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