Comments (4)
是使用Open Babel和AutodockTools里面的prepligand4来准备配体。可以根据pH加氢,最终的配体是经过能量最小化处理,并且应该是自动设置了扭转中心和扭转角。
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配体是先通过opbabel转pdb,再通过autodock自带的程序转pdbqt的,所以如果你手动到pdb,后面的结果就是一致的。openbabel在对一些结构的处理上是存在一定的问题的,所以会出现你说的现象。对于一些格式你首先自行判断需要的方法,当基本不会出现问题的时候再进行虚拟筛选。
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Related Issues (7)
- 你好,参数配置文件对接时打不开是怎么回事,参数导出也正常,大小没超过限制。 HOT 2
- 请问作者这个软件提取分数的原理是啥呀? HOT 2
- 脚本配置提示路径错误 HOT 1
- 第一步获取pdb结构错误:无法检测状态,请检查网络或者id是否正确! HOT 1
- 配体准备出错 HOT 3
- 关于生成复合物 HOT 1
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