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View Code? Open in Web Editor NEWSailVina重构增强版
SailVina重构增强版
您好,我现在希望使用您的软件进行分子批量对接。我在ZINC库中下载了smiles格式的配体,因为看到您的软件输入格式中没有这个选项,因此自己使用OPENBABEL进行小分子的文件转换,将.smi转换为.mol和.sdf。希望使用这个软件。但是我转换为这两个格式后,均不能成功完成软件中的准备配体部分。请问问题出在哪里呢?您的代码中要求的配体格式要求是什么呢?期望得到您的回复,万分感谢。
您好,请问SailVina准备配体有设置加氢、检测扭转中心和扭转角吗?谢谢。
首先非常感谢作者无偿的分享,我想问下对于生成复合物这步,选择的配体可以选择sdf文件时预处理后的还直接可以放进去,另外蛋白的格式也需要是预处理后的pdbqt格式吗?不可是其他软件如薛定谔处理后的pdb文件吗?
请问作者这个软件提取分数的原理是啥呀,自己以前写过一个正则表达,在vina1.1.2的情况下还算能工作,把匹配到的第一个分数拿出来和再把我配体受体的名字同时输入excel,但是在vina1.2.3计算出来的结果就不太适用了。今天尝试了下sailvina的提取分数功能发现还不错,但就是还得自己手动把配体受体名字输入excel,所以想请教下作者这里面提取分数的原理是啥,或者在哪一个脚本里,可以我学习一下,万分感谢。
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