Metadata-Version: 2.4
Name: ilthermopy
Version: 1.1.1.1
Summary: A simple Python wrapper around the ILThermo 2.0 database with SMILES support
Author-email: "Ivan Yu. Chernyshov" <ivan.chernyshoff@gmail.com>
Maintainer-email: "Ivan Yu. Chernyshov" <ivan.chernyshoff@gmail.com>
License: MIT License
        
        Copyright (c) 2023 Ivan Chernyshov
        
        Permission is hereby granted, free of charge, to any person obtaining a copy
        of this software and associated documentation files (the "Software"), to deal
        in the Software without restriction, including without limitation the rights
        to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
        copies of the Software, and to permit persons to whom the Software is
        furnished to do so, subject to the following conditions:
        
        The above copyright notice and this permission notice shall be included in all
        copies or substantial portions of the Software.
        
        THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
        IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
        FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
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        SOFTWARE.
        
Project-URL: documentation, https://ivanchernyshov.github.io/ILThermoPy/
Project-URL: repository, https://github.com/IvanChernyshov/ILThermoPy.git
Project-URL: issues, https://github.com/IvanChernyshov/ILThermoPy/issues
Keywords: ionic liquids,ilthermo,nist,api
Classifier: Development Status :: 5 - Production/Stable
Classifier: License :: OSI Approved :: MIT License
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Operating System :: OS Independent
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering
Classifier: Topic :: Scientific/Engineering :: Chemistry
Requires-Python: >=3.7
Description-Content-Type: text/markdown
License-File: LICENSE.md
Requires-Dist: importlib-resources>=1.1.0; python_version < "3.9"
Requires-Dist: requests
Requires-Dist: pandas
Dynamic: license-file

# ILThermoPy: Python API for the ILThermo 2.0 database

**ILThermoPy** is a Python library to access [ILThermo 2.0](https://ilthermo.boulder.nist.gov/), which is the NIST standard reference database, containing measured physico-chemical properties for a wide spectrum of ionic liquids. Despite the significant amount of stored data, ILThermo 2.0 cannot be used for machine learning, parametrization of empirical physical models, and other data-driven approaches as is. The reason is that ILThermo 2.0 describes molecular structure of IL's components with a chemical name only, whereas SMILES, InChI and other structure identifiers are not available.

**ILThermoPy** solves this problem via the preliminary semi-automatic conversion of compound names to SMILES with subsequent manual validation. This allows one to conduct a substructural search and to immediately generate chemoinformatic descriptors for the extracted data.


## Please note:
 
- There is no official web API available to access ILThermo 2.0, therefore the stability of this library depends on the stability of the JSON/javascript framework of the webservice.

- ILThermo 2.0 database is regularly updated, at least once a year. Those updates change internal compound IDs, which are used to add SMILES to the extracted data. Therefore, after database's update old versions of **ILThermoPy** can fail to retrieve structural data at least for some of the new entries.


## Installation

**ILThermoPy** can be installed via [PyPI](https://pypi.org/project/ilthermopy/):

```ssh
> pip install ilthermopy
```


## Requirements

1. Python 3.7+;

2. requests;

3. pandas;

4. importlib_resources (for Python 3.7 and 3.8).


## Useful links

1. [ILThermo 2.0](https://ilthermo.boulder.nist.gov/): webapp accessing ILThermo 2.0 database.

2. [PyPI package](https://pypi.org/project/ilthermopy/): PyPI page of the package.

3. [Documentation](https://ivanchernyshov.github.io/ILThermoPy/): cookbook, descriptive API, and other useful information.

4. [Update tools](update/): script for semi-automatic update of structural information of new ILThermo compounds after database's update.


