Hydrogen adder for pdb protein files

Project description

Hadder--专用蛋白质补氢工具

很多蛋白质数据库往往会采用去掉氢原子的方式来存储各种pdb蛋白质结构文件，这就要求我们在实际构建力场的过程中手动去补齐氢原子，本开源工具就可以实现这样的功能。

示例

在examples路径下有一个case2.pdb的文件，这是一个不含氢原子的蛋白质，其结构如下图所示：

使用Hadder完成补氢的操作之后，得到的结果如下图所示：

Project details

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3.6

Sep 24, 2024

3.5

Sep 24, 2024

3.4

Jul 9, 2024

3.3

Oct 30, 2023

3.2

Oct 19, 2023

3.1

Oct 17, 2023

3.0

Oct 16, 2023

2.0

Jul 7, 2023

1.9

Jul 4, 2023

1.8

Jun 28, 2023

1.7

Jan 30, 2023

1.6

Jan 11, 2023

1.5

Jul 4, 2022

1.4

Jul 4, 2022

1.3

Jul 1, 2022

1.2

Jun 30, 2022

1.1

Jun 25, 2022

This version

1.0

Jun 25, 2022

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