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Can qvina-w do batch docking? #10

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heeqee opened this issue Dec 3, 2021 · 2 comments
Open

Can qvina-w do batch docking? #10

heeqee opened this issue Dec 3, 2021 · 2 comments

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@heeqee
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heeqee commented Dec 3, 2021 •
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Hi,
Thank you for providing us such a great tool. Now vina support batch docking. But qvina-w don't have this feature. Could you please add batch docking feature to the new version of qvina-w? Thus I do not need to initialize every time which cost much time.
@aalhossary
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Hi @heeqee,
Thank you for your support. I have several plans for QuickVina-W improvement (including batch processing). However, I don't have much time for that.
If anybody wants to collaborate, let's communicate and I would be appreciating.

Regards
Amr

@heeqee
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heeqee commented Dec 5, 2021

Hi Amr
I wish I could help. But I was new to c++, and I tried to change the source code to make it batch capable, but it still needed to be initialized every time when it processed ligands and sometimes crashed.
Best regards

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@aalhossary @heeqee