cosmopharm 0.0.12__py3-none-any.whl → 0.0.14__py3-none-any.whl

{cosmopharm-0.0.12.dist-info → cosmopharm-0.0.14.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: cosmopharm
-Version: 0.0.12
+Version: 0.0.14
 Summary: Predictive modeling for drug-polymer compatibility in pharmaceutical formulations using COSMO-SAC.
 Home-page: https://github.com/ivanantolo/cosmopharm,
 Author: Ivan Antolovic
@@ -27,7 +27,7 @@ Classifier: Programming Language :: Python :: 3.11
 Classifier: Programming Language :: Python :: 3.12
 Classifier: Programming Language :: Python :: 3.13
 Requires-Python: >=3.8
-Description-Content-Type: text/x-rst
+Description-Content-Type: text/markdown
 License-File: LICENSE
 Requires-Dist: matplotlib >=3.0
 Requires-Dist: numpy >=1.15
@@ -35,101 +35,102 @@ Requires-Dist: pandas >=1.0
 Requires-Dist: scipy >=1.4
 Requires-Dist: openpyxl >=3.0
 
-COSMOPharm
-==========
+# COSMOPharm
 
-.. figure::  https://github.com/ivanantolo/cosmopharm/raw/main/TOC.png
+<p align="center">
+  <img src="TOC.png" alt="TOC Figure" width="400"/>
+</p>
 
-Welcome to the COSMOPharm repository, accompanying `our paper in J. Chem. Theory Comput. <https://dx.doi.org/10.1021/acs.jctc.9b01016>`_. This project and its associated publication offer insights and a practical toolkit for researching drug-polymer and drug-solvent systems, aiming to provide the scientific community with the means to reproduce our findings and further the development of COSMO-SAC-based models.
+![](https://github.com/ivanantolo/cosmopharm/raw/main/TOC.png)
 
-About
------
+Welcome to the COSMOPharm repository, accompanying [our paper in *J. Chem. Theory Comput.*](https://dx.doi.org/10.1021/acs.jctc.9b01016). This project and its associated publication offer insights and a practical toolkit for researching drug-polymer and drug-solvent systems, aiming to provide the scientific community with the means to reproduce our findings and further the development of COSMO-SAC-based models.
+
+## About 
 
 COSMOPharm is a Python package designed to streamline the predictive modeling of drug-polymer compatibility, crucial for the development of pharmaceutical amorphous solid dispersions. Apart from that, it can also be used for the miscibility/solubility of drugs with/in common solvents. Leveraging the COSMO-SAC (Conductor-like Screening Model Segment Activity Coefficient) model, COSMOPharm offers a robust platform for scientists and researchers to predict solubility, miscibility, and phase behavior in drug formulation processes.
 
-Features
---------
+## Features
 
 - **Compatibility Prediction**: Utilize open-source COSMO-SAC model for prediction of drug-polymer compatibility.
 - **Solubility Calculation**: Calculate drug-polymer solubilities to guide the selection of suitable polymers for drug formulations.
 - **Miscibility and Phase Behavior Analysis**: Analyze the miscibility of drug-polymer pairs and understand their phase behavior under various conditions.
 - **User-friendly Interface**: Easy-to-use functions and comprehensive documentation to facilitate research and development in pharmaceutical sciences.
 
-Installation
-------------
+## Installation
 
-Quick Installation
-~~~~~~~~~~~~~~~~~~
+### Quick Installation
+For most users, the quickest and easiest way to install COSMOPharm is via pip, which will manage all dependencies for you. Ensure you have already installed the cCOSMO library by following the instructions on the [COSMOSAC GitHub page](https://github.com/usnistgov/COSMOSAC).
 
-For most users, the quickest and easiest way to install COSMOPharm is via pip, which will manage all dependencies for you. Ensure you have already installed the cCOSMO library by following the instructions on the `COSMOSAC GitHub page <https://github.com/usnistgov/COSMOSAC>`_.
+Once cCOSMO is installed, you can install COSMOPharm directly from [PyPI](https://pypi.org/project/cosmopharm/):
 
-Once cCOSMO is installed, you can install COSMOPharm directly from `PyPI <https://pypi.org/project/cosmopharm/>`_:
+```
+pip install cosmopharm
+```
 
-.. code-block:: bash
+### Advanced Installation Options
 
-    pip install cosmopharm
+For users who need more control over the installation process (e.g., for development purposes or when integrating with other projects), COSMOPharm can also be installed by cloning the repository and installing manually. 
 
-Advanced Installation Options
-~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
+#### Step 1: Clone the Repository
 
-For users who need more control over the installation process (e.g., for development purposes or when integrating with other projects), COSMOPharm can also be installed by cloning the repository and installing manually.
+First, clone the COSMOPharm repository:
+```
+git clone https://github.com/ivanantolo/cosmopharm
+```
 
-Step 1: Clone the Repository
-"""""""""""""""""""""""""""""
+#### Step 2: Navigate to the Repository Directory
 
-First, clone the COSMOPharm repository:
+```
+cd cosmopharm
+```
 
-.. code-block:: bash
+#### Option 1: Using pip to Install from Local Source
 
-    git clone https://github.com/ivanantolo/cosmopharm
+This method installs COSMOPharm and manages all dependencies efficiently:
 
-Step 2: Navigate to the Repository Directory
-""""""""""""""""""""""""""""""""""""""""""""
+```
+pip install .
+```
 
-.. code-block:: bash
 
-    cd cosmopharm
+#### Option 2: Using setup.py for Installation
 
-Option 1: Using pip to Install from Local Source
-""""""""""""""""""""""""""""""""""""""""""""""""
+Alternatively, you can run the setup script directly:
 
-This method installs COSMOPharm and manages all dependencies efficiently:
+```
+python setup.py install
+```
 
-.. code-block:: bash
+While this method is straightforward, using `pip` is generally preferred for its dependency management capabilities.
 
-    pip install .
+Please note: Before proceeding with either advanced installation option, ensure the cCOSMO library is installed as described at the beginning of this section.
 
-Option 2: Using setup.py for Installation
-""""""""""""""""""""""""""""""""""""""""""
+## Quick Start
 
-Alternatively, you can run the setup script directly:
+Here's a quick example to get you started with COSMOPharm: [Example](https://github.com/ivanantolo/cosmopharm/blob/main/example_usage.py)
 
-.. code-block:: bash
+```python
+# Example usage script: example_usage.py
 
-    python setup.py install
+import cCOSMO
+from cosmopharm import SLE, LLE, COSMOSAC
+from cosmopharm.utils import read_params, create_components
 
-While this method is straightforward, using `pip` is generally preferred for its dependency management capabilities.
+# Rest of the script...
+```
 
-Please note: Before proceeding with either advanced installation option, ensure the cCOSMO library is installed as described at the beginning of this section.
+## Contributing / Getting Help
+
+Contributions to COSMOPharm are welcome! We accept contributions via pull requests to the [GitHub repository](https://github.com/ivanantolo/cosmopharm). 
 
-Quick Start
------------
+For bugs, feature requests, or other queries, please [open an issue](https://github.com/ivanantolo/cosmopharm/issues) on GitHub.
 
-Here's a quick example to get you started with COSMOPharm: `Example <https://github.com/ivanantolo/cosmopharm/blob/main/example_usage.py>`_
 
-.. code-block:: python
+## Citation
 
-    # Example usage script: example_usage.py
-    
-    import cCOSMO
-    from cosmopharm import SLE, LLE, COSMOSAC
-    from cosmopharm.utils import read_params, create_components
-    
-    # Rest of the script...
+If you use COSMOPharm in your research, please consider citing it. You can find the citation format in [CITATION.md](https://github.com/ivanantolo/cosmopharm/CITATION.md).
 
-Contributing / Getting Help
----------------------------
 
-Contributions to COSMOPharm are welcome! We accept contributions via pull requests to the `GitHub repository <https://github.com/ivanantolo/cosmopharm>`_.
+## License
 
-For bugs, feature requests, or other queries, please `open an issue <https://github.com/ivanantolo/cosmopharm/issues>`
+COSMOPharm is released under the MIT License. See the [LICENSE](https://github.com/ivanantolo/cosmopharm/LICENSE) file for more details.

{cosmopharm-0.0.12.dist-info → cosmopharm-0.0.14.dist-info}/RECORD

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 cosmopharm/utils/helpers.py,sha256=D2Zx9P0ywWWl2XQtzC6e5ek2CrudBIncfAIp_7vQnC0,1430
 cosmopharm/utils/lle_scanner.py,sha256=So9FCxLLcHmBkuF6zggMo3W3gFBocEmuRzyxVGy69JM,6587
 cosmopharm/utils/spacing.py,sha256=vtM9b4wodpFGkZFGGLhiSXT51Zl6fNK2Og4oRcbLFH4,9222
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