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implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking

License: Other

Python 16.19% Jupyter Notebook 83.81%
autodock-vina molecular-docking water-docking drug-design watvina pharmacophore

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zyh0608 panernie yefan1996 dengzhou5068 khewahah stevenabing crystalking0615 jingqiong parsee44962 masterwhook vaster4 yanbosmu

watvina's Issues

请教一下关于极性氢和非极性氢的问题

我注意到您提到配体和受体必须保留极性氢和非极性氢，我发现部分Vina的教程也是这样写的。但是我发现有时候仅保留极性氢也能跑出结果，AutoDock Tools在ligand保存为pdbqt的时候默认也是去掉非极性氢。请问是否加极性氢的判断标准或者加上非极性氢目的是什么呢？

Pharmacophore types

Hi biocheming,

Thank you for developing watvina!
Just wondering, is it possible to set a "negatively charged group" pharmacophore type?

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