将原始文本数据文件转换为contin-cd输入文件。
txt2contincd的Python项目详细描述
txt2contincd将原始文本数据文件转换为 CONTIN-CD输入文件。 它使用maidenhair来读取原始数据 文本文件,以便在有maidenhair时可以使用任何类型的原始文本文件 插件。
快速使用
假设您在以下条件下测量了远紫外cd光谱:
The number of residues (amino acids): 260 aa The molecular weight of the protein: 29.07 kDa The concentration of the protein: 0.303 mg/mL The length of the light pathway: 0.1 cm
然后用
运行txt2contincd% txt2contincd -n 260 -m 29.07 -c 0.303 -L 0.1 <raw CD spectrum>
它将生成contin-cd.in文件。
用法
usage: txt2contincd [-h] [-v] [-p PARSER] [-l LOADER] [-u USING] [-a] [-s] [-o OUTPUT] [-n NUMBER] [-m MOLECULAR_WEIGHT] [-c CONCENTRATION] [--molar-concentration MOLAR_CONCENTRATION] [-L LENGTH] pathname positional arguments: pathname An unix grob style filename pattern for the data files optional arguments: -h, --help show this help message and exit -v, --version show program's version number and exit Reading options: -p PARSER, --parser PARSER A maidenhair parser name which will be used to parse the raw text data. -l LOADER, --loader LOADER A maidenhair loader name which will be used to load the raw text data. -u USING, --using USING A colon (:) separated column indexes. It is used for limiting the reading columns. -a, --average Calculate the average value of the specified data. -s, --no-strict Do not strict the wavelength range into 190-240 . -o OUTPUT, --output OUTPUT A output filename. The default is "contin-cd.in". Experimental properties: -n NUMBER, --number NUMBER The number of residues (amino acids) in the sample. -m MOLECULAR_WEIGHT, --molecular-weight MOLECULAR_WEIGHT A molecular weight of the sample in kDa (=kg/mol). -c CONCENTRATION, --concentration CONCENTRATION A concentration of the sample in g/L. See --molar- concentration as an alternative. --molar-concentration MOLAR_CONCENTRATION A molar concentration of the sample in mol/L. It is used as an alternative option of --concentration. -L LENGTH, --length LENGTH A light pathway length (cuvette length) in centimeter
首选项
您可以将配置文件创建为~/.config/txt2contincd/txt2contincd.cfg(Linux)。 ~/.txt2contincd.cfg(Mac)或%APPDATA%\txt2contincd\txt2contincd.cfg(Windows)。
默认首选项等于配置文件,如下所示:
[default] parser = 'parsers.PlainParser' loader = 'loaders.PlainLoader' using = None average = False strict = True output = 'contin-cd.in' [experiment] number = None molecular_weight = None concentration = None molar_concentration = None length = None
我不使用Microsoft Windows,因此配置文件在Windows中的位置 可能是错的。 如果有什么错误请告诉我。