基于质子互变异构的柔性poisson-boltzmann pka计算的python模块
pypka的Python项目详细描述
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#PYPKA
< P>一个Python模块用于质子-互变异构的Poisson玻尔兹曼计算#依赖关系
- delphi4py #1.0.0
- libgfortran4
- gawk
- pytest
- numpy
#许可证
pypka is distributed under a LGPL-3.0, however delphi4py depends on DelPhi which is proprietary. To use DelPhi the user is required to download the DelPhi license [here](https://honiglab.c2b2.columbia.edu/software/cgi-bin/software.pl?input=DelPhi)
#文档
Documentation can be found [here](https://pypka.readthedocs.io/en/latest/). (Under development)
#安装
pip install pypka
apt install gawk gcc gfortran libgfortran4
#联系人
Please submit a github issue to report bugs and to request new features. Alternatively you may find the developer [here](mailto:pdreis@fc.ul.pt). Please visit ou [website](http://mms.rd.ciencias.ulisboa.pt/) for more information.
#更改日志
- v0.4
- API开发
- 代码级文档改进
- 文档wiki开发与教程
- 测试套件实现
- v0.3
- 与Delphi4py集成
- 与PDB2PQR集成
- 附加测试
- v0.2
- delphi现在被分为两个python模块，由delphit.py导入
- 输入参数在delphit.py中定义
- 用于读取输入文件的Delphi例程捆绑在Delphi1_模块中
- Delphi1_模块返回Delphi的内部数据结构
- Delphi2_模块不执行任何I/O
- Delphi2_模块返回溶剂化能和势能图
- py计算内部pka和相互作用能
- py支持多处理和纳米形状的使用
- Delphit.py支持膜系统
- Delphit.py支持双精度/单精度
- v0.1
- 从Delphi 5.0迁移到Delphi 5.1 u补丁
- Delphit呼叫Delphit.py
- delphit.py调用delphi 5.1_patched
- 增加了基准流程和小型测试集
- 原始版本
- Delphit直接调用Delphi5.0
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