cosmopharm 0.0.23.1__py3-none-any.whl → 0.0.24__py3-none-any.whl

cosmopharm-0.0.24.dist-info/METADATA

@@ -0,0 +1,150 @@
+Metadata-Version: 2.1
+Name: cosmopharm
+Version: 0.0.24
+Summary: Predictive modeling for drug-polymer compatibility in pharmaceutical formulations using COSMO-SAC.
+Home-page: https://github.com/ivanantolo/cosmopharm,
+Author: Ivan Antolovic
+Author-email: Ivan.Antolovic@tu-berlin.de
+Maintainer: Martin Klajmon
+Maintainer-email: Martin.Klajmon@vscht.cz
+License: MIT
+Keywords: Drug-Polymer Compatibility,Amorphous Solid Dispersions,Pharmaceutical Formulation,COSMO-SAC Model,Solubility Prediction,Miscibility Analysis,Phase Behavior Prediction,Pharmaceutical Sciences,Drug Formulation Research,Polymer Science,Predictive Modeling in Pharma,Drug Development Tools,Biopharmaceuticals
+Classifier: Development Status :: 3 - Alpha
+Classifier: Intended Audience :: Science/Research
+Classifier: Intended Audience :: Healthcare Industry
+Classifier: Intended Audience :: Developers
+Classifier: Intended Audience :: Education
+Classifier: License :: OSI Approved :: MIT License
+Classifier: Topic :: Scientific/Engineering
+Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
+Classifier: Topic :: Scientific/Engineering :: Chemistry
+Classifier: Programming Language :: Python :: 3
+Classifier: Programming Language :: Python :: 3 :: Only
+Classifier: Programming Language :: Python :: 3.8
+Classifier: Programming Language :: Python :: 3.9
+Classifier: Programming Language :: Python :: 3.10
+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/markdown
+License-File: LICENSE
+Requires-Dist: numpy >=1.15
+Requires-Dist: pandas >=1.0
+Requires-Dist: scipy >=1.4
+Requires-Dist: openpyxl >=3.0
+Provides-Extra: examples
+Requires-Dist: matplotlib >=3.0 ; extra == 'examples'
+
+# COSMOPharm
+
+Welcome to the COSMOPharm package, accompanying [our paper in *Molecular Pharmaceutics*](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.
+
+<p align="center">
+  <!-- <img src="https://github.com/usnistgov/COSMOSAC/raw/master/JCTC2020.PNG" alt="TOC Figure" width="500"> -->
+  <img src="https://github.com/usnistgov/COSMOSAC/raw/master/JCTC2020.PNG" alt="TOC Figure">
+</p>
+
+## 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
+
+- **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
+
+Install COSMOPharm with pip:
+
+`pip install cosmopharm`
+
+Ensure you have installed the `cCOSMO` library as per instructions on the [COSMOSAC GitHub page](https://github.com/usnistgov/COSMOSAC).
+
+## Quick Start
+
+Get started with COSMOPharm using the minimal example below, which demonstrates how to calculate the solubility of a drug in a polymer. This example succinctly showcases the use of COSMOPharm for solubility calculations:
+
+
+```python
+import matplotlib.pyplot as plt
+import cCOSMO
+from cosmopharm import SLE, COSMOSAC
+from cosmopharm.utils import create_components, read_params
+
+# Define components
+names = ['SIM','PLGA50']
+params_file = "data/sle/table_params.xlsx"
+
+# Load parameters and create components
+parameters = read_params(params_file)
+mixture = create_components(names, parameters)
+
+# Initialize COSMO-SAC model - replace paths with your local paths to COSMO profiles
+db = cCOSMO.DelawareProfileDatabase(
+    "./profiles/_import_methods/UD/complist.txt",
+    "./profiles/_import_methods/UD/sigma3/")
+
+for name in names:
+    iden = db.normalize_identifier(name)
+    db.add_profile(iden)
+COSMO = cCOSMO.COSMO3(names, db)
+
+# Setup the COSMO-SAC model with components
+actmodel = COSMOSAC(COSMO, mixture=mixture)
+
+# Calculate solubility (SLE)
+sle = SLE(actmodel=actmodel)
+solubility = sle.solubility(mix='real')
+
+# Output the solubility
+print(solubility[['T', 'w', 'x']].to_string(index=False))
+
+# Plot results
+plt.plot(*solubility[['w','T']].values.T,'.-', label='Solubility (w)')
+
+# Settings
+plt.xlim(0,1)
+plt.ylim(300,500)
+# Adding title and labels
+plt.title('Solubility vs. Temperature')
+plt.ylabel("T / K")
+xlabel = {'w':'Weight', 'x':'Mole'}
+plt.xlabel(f"Weight fraction {mixture[0].name}")
+plt.legend()
+# Save the figure to a PNG or PDF file
+plt.savefig('solubility_plot.png')  # Saves the plot as a PNG file
+# plt.savefig('solubility_plot.pdf')  # Saves the plot as a PDF file
+plt.show()
+```
+
+For a more comprehensive demonstration, including advanced functionalities and plotting results, please see the [example_usage.py](https://github.com/ivanantolo/cosmopharm/blob/main/example_usage.py) script in this repository. This detailed example walks through the process of setting up COSMOPharm, initializing models, and visualizing the results of solubility and miscibility calculations.
+
+## Contributing
+
+Contributions are welcome! Please refer to our [GitHub repository](https://github.com/ivanantolo/cosmopharm) for more information.
+
+## Citation
+
+We appreciate citations to our work as they help acknowledge and spread our research contributions. If you use COSMOPharm in your research, please cite the associated paper as follows:
+
+```bibtex
+@article{Antolovic2024COSMOPharm,
+  title={COSMOPharm: Drug--Polymer Compatibility of Pharmaceutical Amorphous Solid Dispersions from COSMO-SAC},
+  author={Antolovic, Ivan and Vrabec, Jadran and Klajmon, Martin},
+  journal={Molecular Pharmaceutics},
+  year={2024},
+  volume={1}, # Will be adjusted accordingly
+  issue={1}, # Will be adjusted accordingly
+  month={3}, # Will be adjusted accordingly
+  pages={1--10},  # Will be adjusted accordingly
+  doi={10.1021/acs.molpharmaceut.3c12345} # Will be adjusted accordingly
+}
+```
+
+## License
+
+COSMOPharm is released under the MIT License. For more details, see the [LICENSE](https://github.com/ivanantolo/cosmopharm/LICENSE) file.

{cosmopharm-0.0.23.1.dist-info → cosmopharm-0.0.24.dist-info}/RECORD

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 cosmopharm/utils/helpers.py,sha256=CXUTh3jVStHno_W_Z7o8RvQ6SveSjw_Ss31CkvfROfs,1460
 cosmopharm/utils/lle_scanner.py,sha256=So9FCxLLcHmBkuF6zggMo3W3gFBocEmuRzyxVGy69JM,6587
 cosmopharm/utils/spacing.py,sha256=vtM9b4wodpFGkZFGGLhiSXT51Zl6fNK2Og4oRcbLFH4,9222
-cosmopharm-0.0.23.1.dist-info/LICENSE,sha256=25ZCycfBgonIECGYnZTy72eJVfzcHCEOz3DM9sTx7do,1162
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-cosmopharm-0.0.23.1.dist-info/top_level.txt,sha256=MGniVgvs1yq4sn6HQ7ErDVYV_g3st3Fs8TTFHOJVQ9I,11
-cosmopharm-0.0.23.1.dist-info/RECORD,,
+cosmopharm-0.0.24.dist-info/LICENSE,sha256=25ZCycfBgonIECGYnZTy72eJVfzcHCEOz3DM9sTx7do,1162
+cosmopharm-0.0.24.dist-info/METADATA,sha256=YhrLkNS_zPw-Fv2HcNPWQJzlOUFXLdRfY2JJo0f6Xb8,7097
+cosmopharm-0.0.24.dist-info/WHEEL,sha256=GJ7t_kWBFywbagK5eo9IoUwLW6oyOeTKmQ-9iHFVNxQ,92
+cosmopharm-0.0.24.dist-info/top_level.txt,sha256=MGniVgvs1yq4sn6HQ7ErDVYV_g3st3Fs8TTFHOJVQ9I,11
+cosmopharm-0.0.24.dist-info/RECORD,,

cosmopharm-0.0.23.1.dist-info/METADATA

@@ -1,117 +0,0 @@
-Metadata-Version: 2.1
-Name: cosmopharm
-Version: 0.0.23.1
-Summary: Predictive modeling for drug-polymer compatibility in pharmaceutical formulations using COSMO-SAC.
-Home-page: https://github.com/ivanantolo/cosmopharm,
-Author: Ivan Antolovic
-Author-email: Ivan.Antolovic@tu-berlin.de
-Maintainer: Martin Klajmon
-Maintainer-email: Martin.Klajmon@vscht.cz
-License: MIT
-Keywords: Drug-Polymer Compatibility,Amorphous Solid Dispersions,Pharmaceutical Formulation,COSMO-SAC Model,Solubility Prediction,Miscibility Analysis,Phase Behavior Prediction,Pharmaceutical Sciences,Drug Formulation Research,Polymer Science,Predictive Modeling in Pharma,Drug Development Tools,Biopharmaceuticals
-Classifier: Development Status :: 3 - Alpha
-Classifier: Intended Audience :: Science/Research
-Classifier: Intended Audience :: Healthcare Industry
-Classifier: Intended Audience :: Developers
-Classifier: Intended Audience :: Education
-Classifier: License :: OSI Approved :: MIT License
-Classifier: Topic :: Scientific/Engineering
-Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
-Classifier: Topic :: Scientific/Engineering :: Chemistry
-Classifier: Programming Language :: Python :: 3
-Classifier: Programming Language :: Python :: 3 :: Only
-Classifier: Programming Language :: Python :: 3.8
-Classifier: Programming Language :: Python :: 3.9
-Classifier: Programming Language :: Python :: 3.10
-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/markdown
-License-File: LICENSE
-Requires-Dist: numpy >=1.15
-Requires-Dist: pandas >=1.0
-Requires-Dist: scipy >=1.4
-Requires-Dist: openpyxl >=3.0
-Provides-Extra: examples
-Requires-Dist: matplotlib >=3.0 ; extra == 'examples'
-
-# COSMOPharm
-
-Welcome to the COSMOPharm package, 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.
-
-<p align="center">
-  <!-- <img src="https://github.com/usnistgov/COSMOSAC/raw/master/JCTC2020.PNG" alt="TOC Figure" width="500"> -->
-  <img src="https://github.com/usnistgov/COSMOSAC/raw/master/JCTC2020.PNG" alt="TOC Figure">
-</p>
-
-## About 
-
-COSMOPharm is a Python package designed for predictive modeling of drug-polymer compatibility and drug-solubility in common solvents. It leverages the COSMO-SAC (Conductor-like Screening Model Segment Activity Coefficient) model, offering a robust platform for solubility, miscibility, and phase behavior prediction in drug formulation processes.
-
-## Features
-
-- **Compatibility Prediction**: Predict drug-polymer compatibility using the open-source COSMO-SAC model.
-- **Solubility Calculation**: Guide polymer selection for drug formulations by calculating drug-polymer solubilities.
-- **Miscibility and Phase Behavior Analysis**: Understand drug-polymer miscibility and phase behavior under various conditions.
-- **User-friendly Interface**: Facilitate research with easy-to-use functions and comprehensive documentation.
-
-## Installation
-
-Install COSMOPharm with pip:
-
-`pip install cosmopharm`
-
-Ensure you have installed the `cCOSMO` library as per instructions on the [COSMOSAC GitHub page](https://github.com/usnistgov/COSMOSAC).
-
-## Quick Start
-
-This minimal example demonstrates how to use COSMOPharm to calculate solubility and miscibility of a drug with a polymer:
-
-```python
-import cCOSMO
-from cosmopharm import SLE, COSMOSAC
-from cosmopharm.utils import create_components, read_params
-
-# Define components - replace 'DrugName' and 'PolymerName' with your actual component names
-names = ['DrugName', 'PolymerName']
-params_file = "path/to/your/params.xlsx"
-
-# Load parameters and create components
-parameters = read_params(params_file)
-components = create_components(names, parameters)
-
-# Initialize COSMO-SAC model - replace paths with your local paths to COSMO profiles
-db = cCOSMO.DelawareProfileDatabase(
-    "path/to/your/complist/complist.txt",
-    "path/to/your/profiles/")
-
-for name in names:
-    iden = db.normalize_identifier(name)
-    db.add_profile(iden)
-COSMO = cCOSMO.COSMO3(names, db)
-
-# Setup the COSMO-SAC model with components
-model = COSMOSAC(COSMO, components=components)
-
-# Calculate solubility (SLE)
-sle = SLE(solute=components[0], solvent=components[1], actmodel=model)
-solubility = sle.solubility(mix='real')
-
-# Output the solubility
-print(solubility[['T', 'w', 'x']].to_string(index=False))
-```
-
-Replace 'DrugName', 'PolymerName', and file paths with your actual data and files. This example provides a straightforward demonstration of calculating the real solubility of a drug in a polymer using COSMOPharm.
-
-## Contributing
-
-Contributions are welcome! Please refer to our [GitHub repository](https://github.com/ivanantolo/cosmopharm) for more information.
-
-## Citation
-
-If you use COSMOPharm in your research, kindly cite our work. Citation details are available in [CITATION.md](https://github.com/ivanantolo/cosmopharm/CITATION.md).
-
-## License
-
-COSMOPharm is released under the MIT License. For more details, see the [LICENSE](https://github.com/ivanantolo/cosmopharm/LICENSE) file.