# 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://ilthermopy.readthedocs.io/): 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.
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"description": "# ILThermoPy: Python API for the ILThermo 2.0 database\r\n\r\n**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.\r\n\r\n**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.\r\n\r\n\r\n## Please note:\r\n \r\n- 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.\r\n\r\n- 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.\r\n\r\n\r\n## Installation\r\n\r\n**ILThermoPy** can be installed via [PyPI](https://pypi.org/project/ilthermopy/):\r\n\r\n```ssh\r\n> pip install ilthermopy\r\n```\r\n\r\n\r\n## Requirements\r\n\r\n1. Python 3.7+;\r\n\r\n2. requests;\r\n\r\n3. pandas;\r\n\r\n4. importlib_resources (for Python 3.7 and 3.8).\r\n\r\n\r\n## Useful links\r\n\r\n1. [ILThermo 2.0](https://ilthermo.boulder.nist.gov/): webapp accessing ILThermo 2.0 database.\r\n\r\n2. [PyPI package](https://pypi.org/project/ilthermopy/): PyPI page of the package.\r\n\r\n3. [Documentation](https://ilthermopy.readthedocs.io/): cookbook, descriptive API, and other useful information.\r\n\r\n4. [Update tools](update/): script for semi-automatic update of structural information of new ILThermo compounds after database's update.\r\n\r\n\r\n",
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