docking pose not in the defined binding pocket

lmdu / dockey

an integrated tool for molecular docking and virtual screening

https://dockey.readthedocs.io

MIT License

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docking pose not in the defined binding pocket #14

Closed kathyli2023 closed 7 months ago

kathyli2023 commented 7 months ago

I defined the binding pocket by drawing custom box, however, the generated docking conformations are not in it.

qq764543440 commented 7 months ago

我也遇到了同样的问题。对接引擎Autodock4，参数默认。对接结果显示，配体均在设置好的口袋之外。

lmdu commented 7 months ago

Ok, I am trying to seek the answer.

lmdu commented 7 months ago

我们已经在v0.10.2版本中修复了这个问题，配体可以对接到口袋。

kathyli2023 commented 7 months ago

已测试，谢谢！

-----原始邮件----- 发件人:"Lianming Du" @.> 发送时间:2023-11-24 16:40:54 (星期五) 收件人: lmdu/dockey @.> 抄送: "Yan Li" @.>, Author @.> 主题: Re: [lmdu/dockey] docking pose not in the defined binding pocket (Issue #14)

我们已经在v0.10.2版本中修复了这个问题，配体可以对接到口袋。

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