PyToJCAMP

Python to JCAMP converter. Inspired by PyToJCAMP.

Some tools work well with the JCAMP format. This package allows converting Python data structures to JCAMP, this can make it easier for Python based web services to interact with the ELN.

Installation

To get the latest development version from the head use

pip install git+https://github.com/cheminfo-py/pytojcamp.git

to install the latest stable release use

pip install pytojcamp

Usage

See the example notebooks, which you can try out on Binder.

x/y data

For simple x/y data you can use

from pytojcamp import from_xy
jcamp_string = from_xy((x,y))

multicolumn data

For multicolumn data you can use

from pytojcamp import from_dict

data_dictionaries = {
    'x' : {
        'data': [1,2,3],
        'type': 'INDEPENDENT',
        'unit': 'cm'
    },
    'y' : {
        'data': [3,2,3],
        'type': 'DEPENDENT',
        'unit': 'h'
    },
    'z' : {
        'data': [3,2,3],
        'type': 'DEPENDENT',
        'unit': 'kg'
    }
}

jcamp_string = from_dict(data_dictionaries)