chemaxon


Namechemaxon JSON
Version 25.1.0b4 PyPI version JSON
download
home_pagehttps://chemaxon.com/
SummaryChemaxon Python API
upload_time2025-07-31 14:54:52
maintainerNone
docs_urlNone
authorChemaxon Kft.
requires_pythonNone
licenseChemaxon License
keywords chemaxon
VCS
bugtrack_url
requirements No requirements were recorded.
Travis-CI No Travis.
coveralls test coverage No coveralls.
            # Chemaxon Python API

Chemaxon package contains a chemical library with a possibility of calculation properties for small molecules.
For detailed information, see: [Chemaxon Python API documentation site](https://docs.chemaxon.com/display/docs/python-api_index.md).

For a commercial evaluation, please consult with our Sales Team (sales@chemaxon.com).

## Usage example

````
from chemaxon import import_mol, logp, logd, pka, hlb

mol = import_mol('CC(=O)NC1=CC=C(O)C=C1') # paracetamol

print('logP:        ', logp(mol))
print('logD[pH 9.0]:', logd(mol, pH=9.0))
print('pKa:         ', pka(mol))
print('hlb:         ', hlb(mol))
````
For more examples, see [https://github.com/ChemAxon/python-examples](https://github.com/ChemAxon/python-examples).

## License information

For Chemaxon Python API to work, you will need to obtain both a Chemaxon Python API license and a license for the 
functionality you intend to use. By default, the Python API will work with a license key only.
This library package invoking the Chemaxon Python API can be distributed royalty-free in line with the applicable 
[PyPI Terms of Use](https://policies.python.org/pypi.org/Terms-of-Use/), but for any use, you will need to receive a license for the Chemaxon Software in line with the 
following End User License Agreement (EULA):
https://docs.chemaxon.com/display/docs/legal_end-user-license-agreement-eula.md.

            

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    "description": "# Chemaxon Python API\n\nChemaxon package contains a chemical library with a possibility of calculation properties for small molecules.\nFor detailed information, see: [Chemaxon Python API documentation site](https://docs.chemaxon.com/display/docs/python-api_index.md).\n\nFor a commercial evaluation, please consult with our Sales Team (sales@chemaxon.com).\n\n## Usage example\n\n````\nfrom chemaxon import import_mol, logp, logd, pka, hlb\n\nmol = import_mol('CC(=O)NC1=CC=C(O)C=C1') # paracetamol\n\nprint('logP:        ', logp(mol))\nprint('logD[pH 9.0]:', logd(mol, pH=9.0))\nprint('pKa:         ', pka(mol))\nprint('hlb:         ', hlb(mol))\n````\nFor more examples, see [https://github.com/ChemAxon/python-examples](https://github.com/ChemAxon/python-examples).\n\n## License information\n\nFor Chemaxon Python API to work, you will need to obtain both a Chemaxon Python API license and a license for the \nfunctionality you intend to use. By default, the Python API will work with a license key only.\nThis library package invoking the Chemaxon Python API can be distributed royalty-free in line with the applicable \n[PyPI Terms of Use](https://policies.python.org/pypi.org/Terms-of-Use/), but for any use, you will need to receive a license for the Chemaxon Software in line with the \nfollowing End User License Agreement (EULA):\nhttps://docs.chemaxon.com/display/docs/legal_end-user-license-agreement-eula.md.\n",
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