element_coder

Encode chemical elements numerically and decode numerical representations of elements.

💪 Getting Started

from element_coder import encode, decode 

decode(encode('Si', 'mod_pettifor'), 'mod_pettifor')
>'Si'

Command Line Interface

The element_coder.encode and element_coder.decode command line tools are automatically installed. They can be used from the shell with the --help flag to show help:

$ element_coder.encode H
102

$ element_coder.decode 102
H

also works for vector-valued encodings

$ element_coder.decode 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 --property cgcnn
H

🚀 Installation

The most recent release can be installed from PyPI with:

$ pip install element_coder

The most recent code and data can be installed directly from GitHub with:

$ pip install git+https://github.com/kjappelbaum/element-coder.git

To install in development mode, use the following:

$ git clone git+https://github.com/kjappelbaum/element-coder.git
$ cd element-coder
$ pip install -e .

Background

For some applications (of ML in chemistry) elements must be numerically encoded. There are many libraries that do that. For most applications, even pymatgen can get the job done:

from pymatgen.core import Element
def encode_element(element: Element, property: str): 
    return getattr(element, property)

However, this code has some issues, wherefore there are many other libraries that attempt to solve this issue including mendeleev, elementy, EIMD. However,

• none of these libraries supported all the properties I was interested in
• none of these libraries supported decoding of descriptors into Elements.

👐 Contributing

Contributions, whether filing an issue, making a pull request, or forking, are appreciated. See CONTRIBUTING.rst for more information on getting involved.

👋 Attribution

⚖️ License

The code in this package is licensed under the MIT License.

🍪 Cookiecutter

This package was created with @audreyfeldroy's cookiecutter package using @cthoyt's cookiecutter-snekpack template.

🛠️ For Developers

$ tox

$ tox -e finish