Metadata-Version: 2.1
Name: dimorphite_dl
Version: 1.2.9
Summary: UNKNOWN
Home-page: https://www.github.com/Sulstice/dimorphite_dl
Author: Suliman Sharif
Author-email: sharifsuliman1@gmail.com
License: Apache 2.0
Description: Dimorphite-DL
        =============
        
        What is it?
        -----------
        
        Dimorphite-DL adds hydrogen atoms to molecular representations, as appropriate
        for a user-specified pH range. It is a fast, accurate, accessible, and modular
        open-source program for enumerating small-molecule ionization states.
        
        This version is a class object that is representative of dimorhitedl.
        
        Citation
        --------
        
        If you use Dimorphite-DL in your research, please cite:
        
        Ropp PJ, Kaminsky JC, Yablonski S, Durrant JD (2019) Dimorphite-DL: An
        open-source program for enumerating the ionization states of drug-like small
        molecules. J Cheminform 11:14. doi:10.1186/s13321-019-0336-9.
        
        Licensing
        ---------
        
        Dimorphite-DL is released under the Apache 2.0 license. See LICENCE.txt for
        details.
        
        Installation
        ------------
        
        **Edit** This edit is made by Sulstice for distribution and installation.
        
        ```python
        
        pip install dimorphite_dl
        
        ```
        
        QuickStart
        ----------
        
        **Edit** This edit is made by Sulstice for distribution and installation.
        
        
        ```python
        
        dimorphite_dl = DimorphiteDL()
        print(dimorphite_dl.protonate('CC(=O)O'))
        
        >>>
        ['CC(=O)[O-]']
        
        
        ```
        
        Caveats
        -------
        
        Dimorphite-DL deprotonates indoles and pyrroles around pH 14.5. But these
        substructures can also be protonated around pH -3.5. Dimorphite does not
        perform the protonation.
        
        Authors and Contacts
        --------------------
        
        See the `CONTRIBUTORS.md` file for a full list of contributors. Please contact
        Jacob Durrant (durrantj@pitt.edu) with any questions.
        
Keywords: smiles molecules chemistry
Platform: UNKNOWN
Classifier: Development Status :: 4 - Beta
Classifier: Natural Language :: English
Classifier: License :: OSI Approved :: Apache Software License
Classifier: Intended Audience :: Developers
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.3
Classifier: Programming Language :: Python :: 3.4
Classifier: Programming Language :: Python :: 3.5
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Description-Content-Type: text/markdown
