⬢⬢⬢ schemist

Cleaning, collating, and augmenting chemical datasets.

• Installation
• Command-line usage
  • Example
  • Other commands
• Python API
• Documentation

Installation

The easy way

Install the pre-compiled version from PyPI:

pip install schemist

From source

Clone the repository, then cd into it. Then run:

pip install -e .

Command-line usage

schemist provides command-line utlities to ... The tools complete specific tasks which can be easily composed into analysis pipelines, because the TSV table output goes to stdout by default so they can be piped from one tool to another.

To get a list of commands (tools), do

schemist --help

And to get help for a specific command, do

schemist <command> --help

For the Python API, see below.

Example

Other commands

Python API

schemist can be imported into Python to help make custom analyses.

>>> import schemist as sch

Documentation

Full API documentation is at ReadTheDocs.