chemaxon 25.1.0b5

Chemaxon Python API

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.

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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.

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, 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.