HSPiPy 0.2__tar.gz → 0.3.2__tar.gz

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Files changed (27) hide show
  1. hspipy-0.3.2/HSPiPy.egg-info/PKG-INFO +123 -0
  2. {HSPiPy-0.2 → hspipy-0.3.2}/HSPiPy.egg-info/SOURCES.txt +9 -3
  3. hspipy-0.3.2/HSPiPy.egg-info/requires.txt +4 -0
  4. {HSPiPy-0.2 → hspipy-0.3.2}/LICENSE +21 -21
  5. hspipy-0.3.2/MANIFEST.in +4 -0
  6. hspipy-0.3.2/PKG-INFO +123 -0
  7. hspipy-0.3.2/README.md +94 -0
  8. hspipy-0.3.2/README.rst +127 -0
  9. hspipy-0.3.2/hspipy/2dPlot.png +0 -0
  10. hspipy-0.3.2/hspipy/3dPlot.png +0 -0
  11. hspipy-0.3.2/hspipy/__init__.py +13 -0
  12. hspipy-0.3.2/hspipy/db.csv +250 -0
  13. hspipy-0.3.2/hspipy/hsp.py +141 -0
  14. hspipy-0.3.2/hspipy/hsp_core.py +47 -0
  15. hspipy-0.3.2/hspipy/hsp_example.csv +38 -0
  16. hspipy-0.3.2/pyproject.toml +47 -0
  17. {HSPiPy-0.2 → hspipy-0.3.2}/setup.cfg +4 -4
  18. HSPiPy-0.2/HSPiPy.egg-info/PKG-INFO +0 -23
  19. HSPiPy-0.2/HSPiPy.egg-info/requires.txt +0 -4
  20. HSPiPy-0.2/PKG-INFO +0 -23
  21. HSPiPy-0.2/README.md +0 -2
  22. HSPiPy-0.2/hspipy/__init__.py +0 -1
  23. HSPiPy-0.2/hspipy/src/__init__.py +0 -0
  24. HSPiPy-0.2/hspipy/src/hsp.py +0 -117
  25. HSPiPy-0.2/setup.py +0 -27
  26. {HSPiPy-0.2 → hspipy-0.3.2}/HSPiPy.egg-info/dependency_links.txt +0 -0
  27. {HSPiPy-0.2 → hspipy-0.3.2}/HSPiPy.egg-info/top_level.txt +0 -0
hspipy-0.3.2/HSPiPy.egg-info/PKG-INFO ADDED
@@ -0,0 +1,123 @@
1
+ Metadata-Version: 2.4
2
+ Name: HSPiPy
3
+ Version: 0.3.2
4
+ Summary: Hansen Solubility Parameters in Python
5
+ Author-email: Alejandro Gutierrez <agutierrez@g-npd.com>
6
+ License: MIT
7
+ Project-URL: Homepage, https://github.com/Gnpd/HSPiPy
8
+ Project-URL: Repository, https://github.com/Gnpd/HSPiPy
9
+ Project-URL: Issues, https://github.com/Gnpd/HSPiPy/issues
10
+ Keywords: hansen,solubility,parameters,chemistry,solvents
11
+ Classifier: Development Status :: 3 - Alpha
12
+ Classifier: Intended Audience :: Developers
13
+ Classifier: Intended Audience :: Science/Research
14
+ Classifier: Topic :: Scientific/Engineering :: Chemistry
15
+ Classifier: Topic :: Software Development :: Libraries :: Python Modules
16
+ Classifier: License :: OSI Approved :: MIT License
17
+ Classifier: Programming Language :: Python :: 3.9
18
+ Classifier: Programming Language :: Python :: 3.10
19
+ Classifier: Programming Language :: Python :: 3.11
20
+ Classifier: Programming Language :: Python :: 3.12
21
+ Requires-Python: >=3.9
22
+ Description-Content-Type: text/markdown
23
+ License-File: LICENSE
24
+ Requires-Dist: scipy>=1.0.0
25
+ Requires-Dist: pandas>=1.0.0
26
+ Requires-Dist: matplotlib>=3.0.0
27
+ Requires-Dist: numpy>=1.18.0
28
+ Dynamic: license-file
29
+
30
+ # HSPiPy
31
+
32
+ #### Hansen Solubility Parameters in Python.
33
+
34
+ ### Introduction
35
+ ---------------
36
+
37
+ HSPiPy is a Python library designed for calculating and visualizing Hansen Solubility Parameters (HSP). The library provides tools to compute HSP from a grid of solvent data and offers 2D and 3D plotting capabilities to visualize the solubility parameter space
38
+
39
+
40
+ ### Installation
41
+ ---------------
42
+
43
+ Install **HSPiPy** easily with pip:
44
+
45
+ ```
46
+ pip install HSPiPy
47
+ ```
48
+
49
+
50
+ ### Usage
51
+ --------
52
+
53
+ #### Reading HSP Data
54
+
55
+ To read HSP data from a CSV file, create an instance of the `HSP` class and use the `read` method:
56
+ ```python
57
+ from hspipy import HSP
58
+
59
+ hsp = HSP()
60
+ hsp.read('path_to_your_hsp_file.csv')
61
+
62
+ ```
63
+
64
+
65
+ #### Calculating HSP
66
+
67
+ Use the `get` method to calculate the Hansen Solubility Parameters (HSP) from your data:
68
+ ```python
69
+ hsp.get()
70
+
71
+ ```
72
+
73
+ #### Visualizing HSP
74
+
75
+ Use the `plot_3d` and `plot_2d` methods to visualize the HSP data in 3D and 2D formats, respectively:
76
+ ```python
77
+ hsp.plot_3d()
78
+ hsp.plot_2d()
79
+
80
+ ```
81
+ ![3dHSP](https://github.com/Gnpd/HSPiPy/blob/main/3dPlot.png)
82
+ ![2dHSP](https://github.com/Gnpd/HSPiPy/blob/main/2dPlot.png)
83
+
84
+ ### `HSP` class methods:
85
+ | Method | Description |
86
+ |---------------------|:--------------------------------------------------------------------------------------:|
87
+ | read(path) | Reads solvent data from a CSV file. |
88
+ | get(inside_limit=1) | Calculates the HSP and identifies solvents inside and outside the solubility sphere. |
89
+ | plot_3d() | Plots the HSP data in 3D. |
90
+ | plot_2d() | Plots the HSP data in 2D. |
91
+ | plots() | Generates both 2D and 3D plots. |
92
+
93
+ Once you have calculated the HSP parameters using the get() method, you can access the calculated HSP parameters and related attributes through the properties of the HSP class instance. Below are the attributes you can access:
94
+
95
+ | Atribute | Description |
96
+ |---------------|:------------------------------------------------------------------------------------------------------------------------------------------------------:|
97
+ | `hsp.d` | Float - Dispersion parameter of the HSP. |
98
+ | `hsp.p` | Float - Polar parameter of the HSP. |
99
+ | `hsp.h` | Float - Hydrogen-bonding parameter of the HSP. |
100
+ | `hsp.radius` | Float - Radius of the solubility sphere. |
101
+ | `hsp.error` | Float - Error in the HSP calculation. |
102
+ | `hsp.inside` | Numpy array - Solvents inside the solubility sphere. |
103
+ | `hsp.outside` | Numpy array - Solvents outside the solubility sphere. |
104
+ | `hsp.grid` | A Pandas DataFrame containing the solvent data with columns for the solvent name, dispersion (D), polar (P), hydrogen-bonding (H), and score values. |
105
+
106
+
107
+
108
+ ### Contributing
109
+ ----------------
110
+
111
+ Contributions are welcome! If you have any suggestions, feature requests, or bug reports, please open an issue on the [GitHub repository](https://github.com/Gnpd/HSPiPy/issues).
112
+
113
+
114
+ ### License
115
+ -----------
116
+
117
+ This library is licensed under the MIT License. See the [LICENSE](https://github.com/Gnpd/HSPiPy/blob/main/LICENSE) file for details.
118
+
119
+ ### Acknowledgements
120
+ ----------------
121
+
122
+ HSPiPy was inspired by the well-known HSP software suit [Hansen Solubility Parameters in Practice (HSPiP)](https://www.hansen-solubility.com/HSPiP/) and by the HSP community.
123
+
{HSPiPy-0.2 → hspipy-0.3.2}/HSPiPy.egg-info/SOURCES.txt RENAMED
@@ -1,11 +1,17 @@
1
1
  LICENSE
2
+ MANIFEST.in
2
3
  README.md
3
- setup.py
4
+ README.rst
5
+ pyproject.toml
4
6
  HSPiPy.egg-info/PKG-INFO
5
7
  HSPiPy.egg-info/SOURCES.txt
6
8
  HSPiPy.egg-info/dependency_links.txt
7
9
  HSPiPy.egg-info/requires.txt
8
10
  HSPiPy.egg-info/top_level.txt
11
+ hspipy/2dPlot.png
12
+ hspipy/3dPlot.png
9
13
  hspipy/__init__.py
10
- hspipy/src/__init__.py
11
- hspipy/src/hsp.py
14
+ hspipy/db.csv
15
+ hspipy/hsp.py
16
+ hspipy/hsp_core.py
17
+ hspipy/hsp_example.csv
hspipy-0.3.2/HSPiPy.egg-info/requires.txt ADDED
@@ -0,0 +1,4 @@
1
+ scipy>=1.0.0
2
+ pandas>=1.0.0
3
+ matplotlib>=3.0.0
4
+ numpy>=1.18.0
{HSPiPy-0.2 → hspipy-0.3.2}/LICENSE RENAMED
@@ -1,21 +1,21 @@
1
- MIT License
2
-
3
- Copyright (c) 2023 Alejandro
4
-
5
- Permission is hereby granted, free of charge, to any person obtaining a copy
6
- of this software and associated documentation files (the "Software"), to deal
7
- in the Software without restriction, including without limitation the rights
8
- to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
9
- copies of the Software, and to permit persons to whom the Software is
10
- furnished to do so, subject to the following conditions:
11
-
12
- The above copyright notice and this permission notice shall be included in all
13
- copies or substantial portions of the Software.
14
-
15
- THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
16
- IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
17
- FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
18
- AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
19
- LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
20
- OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
21
- SOFTWARE.
1
+ MIT License
2
+
3
+ Copyright (c) 2023 Alejandro
4
+
5
+ Permission is hereby granted, free of charge, to any person obtaining a copy
6
+ of this software and associated documentation files (the "Software"), to deal
7
+ in the Software without restriction, including without limitation the rights
8
+ to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
9
+ copies of the Software, and to permit persons to whom the Software is
10
+ furnished to do so, subject to the following conditions:
11
+
12
+ The above copyright notice and this permission notice shall be included in all
13
+ copies or substantial portions of the Software.
14
+
15
+ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
16
+ IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
17
+ FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
18
+ AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
19
+ LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
20
+ OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
21
+ SOFTWARE.
hspipy-0.3.2/MANIFEST.in ADDED
@@ -0,0 +1,4 @@
1
+ include README.rst
2
+ include LICENSE
3
+ recursive-include hspipy *.csv
4
+ recursive-include hspipy *.png
hspipy-0.3.2/PKG-INFO ADDED
@@ -0,0 +1,123 @@
1
+ Metadata-Version: 2.4
2
+ Name: HSPiPy
3
+ Version: 0.3.2
4
+ Summary: Hansen Solubility Parameters in Python
5
+ Author-email: Alejandro Gutierrez <agutierrez@g-npd.com>
6
+ License: MIT
7
+ Project-URL: Homepage, https://github.com/Gnpd/HSPiPy
8
+ Project-URL: Repository, https://github.com/Gnpd/HSPiPy
9
+ Project-URL: Issues, https://github.com/Gnpd/HSPiPy/issues
10
+ Keywords: hansen,solubility,parameters,chemistry,solvents
11
+ Classifier: Development Status :: 3 - Alpha
12
+ Classifier: Intended Audience :: Developers
13
+ Classifier: Intended Audience :: Science/Research
14
+ Classifier: Topic :: Scientific/Engineering :: Chemistry
15
+ Classifier: Topic :: Software Development :: Libraries :: Python Modules
16
+ Classifier: License :: OSI Approved :: MIT License
17
+ Classifier: Programming Language :: Python :: 3.9
18
+ Classifier: Programming Language :: Python :: 3.10
19
+ Classifier: Programming Language :: Python :: 3.11
20
+ Classifier: Programming Language :: Python :: 3.12
21
+ Requires-Python: >=3.9
22
+ Description-Content-Type: text/markdown
23
+ License-File: LICENSE
24
+ Requires-Dist: scipy>=1.0.0
25
+ Requires-Dist: pandas>=1.0.0
26
+ Requires-Dist: matplotlib>=3.0.0
27
+ Requires-Dist: numpy>=1.18.0
28
+ Dynamic: license-file
29
+
30
+ # HSPiPy
31
+
32
+ #### Hansen Solubility Parameters in Python.
33
+
34
+ ### Introduction
35
+ ---------------
36
+
37
+ HSPiPy is a Python library designed for calculating and visualizing Hansen Solubility Parameters (HSP). The library provides tools to compute HSP from a grid of solvent data and offers 2D and 3D plotting capabilities to visualize the solubility parameter space
38
+
39
+
40
+ ### Installation
41
+ ---------------
42
+
43
+ Install **HSPiPy** easily with pip:
44
+
45
+ ```
46
+ pip install HSPiPy
47
+ ```
48
+
49
+
50
+ ### Usage
51
+ --------
52
+
53
+ #### Reading HSP Data
54
+
55
+ To read HSP data from a CSV file, create an instance of the `HSP` class and use the `read` method:
56
+ ```python
57
+ from hspipy import HSP
58
+
59
+ hsp = HSP()
60
+ hsp.read('path_to_your_hsp_file.csv')
61
+
62
+ ```
63
+
64
+
65
+ #### Calculating HSP
66
+
67
+ Use the `get` method to calculate the Hansen Solubility Parameters (HSP) from your data:
68
+ ```python
69
+ hsp.get()
70
+
71
+ ```
72
+
73
+ #### Visualizing HSP
74
+
75
+ Use the `plot_3d` and `plot_2d` methods to visualize the HSP data in 3D and 2D formats, respectively:
76
+ ```python
77
+ hsp.plot_3d()
78
+ hsp.plot_2d()
79
+
80
+ ```
81
+ ![3dHSP](https://github.com/Gnpd/HSPiPy/blob/main/3dPlot.png)
82
+ ![2dHSP](https://github.com/Gnpd/HSPiPy/blob/main/2dPlot.png)
83
+
84
+ ### `HSP` class methods:
85
+ | Method | Description |
86
+ |---------------------|:--------------------------------------------------------------------------------------:|
87
+ | read(path) | Reads solvent data from a CSV file. |
88
+ | get(inside_limit=1) | Calculates the HSP and identifies solvents inside and outside the solubility sphere. |
89
+ | plot_3d() | Plots the HSP data in 3D. |
90
+ | plot_2d() | Plots the HSP data in 2D. |
91
+ | plots() | Generates both 2D and 3D plots. |
92
+
93
+ Once you have calculated the HSP parameters using the get() method, you can access the calculated HSP parameters and related attributes through the properties of the HSP class instance. Below are the attributes you can access:
94
+
95
+ | Atribute | Description |
96
+ |---------------|:------------------------------------------------------------------------------------------------------------------------------------------------------:|
97
+ | `hsp.d` | Float - Dispersion parameter of the HSP. |
98
+ | `hsp.p` | Float - Polar parameter of the HSP. |
99
+ | `hsp.h` | Float - Hydrogen-bonding parameter of the HSP. |
100
+ | `hsp.radius` | Float - Radius of the solubility sphere. |
101
+ | `hsp.error` | Float - Error in the HSP calculation. |
102
+ | `hsp.inside` | Numpy array - Solvents inside the solubility sphere. |
103
+ | `hsp.outside` | Numpy array - Solvents outside the solubility sphere. |
104
+ | `hsp.grid` | A Pandas DataFrame containing the solvent data with columns for the solvent name, dispersion (D), polar (P), hydrogen-bonding (H), and score values. |
105
+
106
+
107
+
108
+ ### Contributing
109
+ ----------------
110
+
111
+ Contributions are welcome! If you have any suggestions, feature requests, or bug reports, please open an issue on the [GitHub repository](https://github.com/Gnpd/HSPiPy/issues).
112
+
113
+
114
+ ### License
115
+ -----------
116
+
117
+ This library is licensed under the MIT License. See the [LICENSE](https://github.com/Gnpd/HSPiPy/blob/main/LICENSE) file for details.
118
+
119
+ ### Acknowledgements
120
+ ----------------
121
+
122
+ HSPiPy was inspired by the well-known HSP software suit [Hansen Solubility Parameters in Practice (HSPiP)](https://www.hansen-solubility.com/HSPiP/) and by the HSP community.
123
+
hspipy-0.3.2/README.md ADDED
@@ -0,0 +1,94 @@
1
+ # HSPiPy
2
+
3
+ #### Hansen Solubility Parameters in Python.
4
+
5
+ ### Introduction
6
+ ---------------
7
+
8
+ HSPiPy is a Python library designed for calculating and visualizing Hansen Solubility Parameters (HSP). The library provides tools to compute HSP from a grid of solvent data and offers 2D and 3D plotting capabilities to visualize the solubility parameter space
9
+
10
+
11
+ ### Installation
12
+ ---------------
13
+
14
+ Install **HSPiPy** easily with pip:
15
+
16
+ ```
17
+ pip install HSPiPy
18
+ ```
19
+
20
+
21
+ ### Usage
22
+ --------
23
+
24
+ #### Reading HSP Data
25
+
26
+ To read HSP data from a CSV file, create an instance of the `HSP` class and use the `read` method:
27
+ ```python
28
+ from hspipy import HSP
29
+
30
+ hsp = HSP()
31
+ hsp.read('path_to_your_hsp_file.csv')
32
+
33
+ ```
34
+
35
+
36
+ #### Calculating HSP
37
+
38
+ Use the `get` method to calculate the Hansen Solubility Parameters (HSP) from your data:
39
+ ```python
40
+ hsp.get()
41
+
42
+ ```
43
+
44
+ #### Visualizing HSP
45
+
46
+ Use the `plot_3d` and `plot_2d` methods to visualize the HSP data in 3D and 2D formats, respectively:
47
+ ```python
48
+ hsp.plot_3d()
49
+ hsp.plot_2d()
50
+
51
+ ```
52
+ ![3dHSP](https://github.com/Gnpd/HSPiPy/blob/main/3dPlot.png)
53
+ ![2dHSP](https://github.com/Gnpd/HSPiPy/blob/main/2dPlot.png)
54
+
55
+ ### `HSP` class methods:
56
+ | Method | Description |
57
+ |---------------------|:--------------------------------------------------------------------------------------:|
58
+ | read(path) | Reads solvent data from a CSV file. |
59
+ | get(inside_limit=1) | Calculates the HSP and identifies solvents inside and outside the solubility sphere. |
60
+ | plot_3d() | Plots the HSP data in 3D. |
61
+ | plot_2d() | Plots the HSP data in 2D. |
62
+ | plots() | Generates both 2D and 3D plots. |
63
+
64
+ Once you have calculated the HSP parameters using the get() method, you can access the calculated HSP parameters and related attributes through the properties of the HSP class instance. Below are the attributes you can access:
65
+
66
+ | Atribute | Description |
67
+ |---------------|:------------------------------------------------------------------------------------------------------------------------------------------------------:|
68
+ | `hsp.d` | Float - Dispersion parameter of the HSP. |
69
+ | `hsp.p` | Float - Polar parameter of the HSP. |
70
+ | `hsp.h` | Float - Hydrogen-bonding parameter of the HSP. |
71
+ | `hsp.radius` | Float - Radius of the solubility sphere. |
72
+ | `hsp.error` | Float - Error in the HSP calculation. |
73
+ | `hsp.inside` | Numpy array - Solvents inside the solubility sphere. |
74
+ | `hsp.outside` | Numpy array - Solvents outside the solubility sphere. |
75
+ | `hsp.grid` | A Pandas DataFrame containing the solvent data with columns for the solvent name, dispersion (D), polar (P), hydrogen-bonding (H), and score values. |
76
+
77
+
78
+
79
+ ### Contributing
80
+ ----------------
81
+
82
+ Contributions are welcome! If you have any suggestions, feature requests, or bug reports, please open an issue on the [GitHub repository](https://github.com/Gnpd/HSPiPy/issues).
83
+
84
+
85
+ ### License
86
+ -----------
87
+
88
+ This library is licensed under the MIT License. See the [LICENSE](https://github.com/Gnpd/HSPiPy/blob/main/LICENSE) file for details.
89
+
90
+ ### Acknowledgements
91
+ ----------------
92
+
93
+ HSPiPy was inspired by the well-known HSP software suit [Hansen Solubility Parameters in Practice (HSPiP)](https://www.hansen-solubility.com/HSPiP/) and by the HSP community.
94
+
hspipy-0.3.2/README.rst ADDED
@@ -0,0 +1,127 @@
1
+ HSPiPy
2
+ ======
3
+
4
+ Hansen Solubility Parameters in Python.
5
+ ---------------------------------------
6
+
7
+ Introduction
8
+ ----------------
9
+
10
+ HSPiPy is a Python library designed for calculating and visualizing
11
+ Hansen Solubility Parameters (HSP). The library provides tools to
12
+ compute HSP from a grid of solvent data and offers 2D and 3D plotting
13
+ capabilities to visualize the solubility parameter space
14
+
15
+ Installation
16
+ ^^^^^^^^^^^^^^^
17
+
18
+ Install **HSPiPy** easily with pip:
19
+
20
+ ::
21
+
22
+ pip install HSPiPy
23
+
24
+ Usage
25
+ ^^^^^^^^^^^^^^^
26
+
27
+ Reading HSP Data
28
+ ----------------
29
+
30
+ To read HSP data from a CSV file, create an instance of the ``HSP``
31
+ class and use the ``read`` method:
32
+
33
+ .. code:: python
34
+
35
+ from hspipy import HSP
36
+
37
+ hsp = HSP()
38
+ hsp.read('path_to_your_hsp_file.csv')
39
+
40
+ Calculating HSP
41
+ ----------------
42
+
43
+ Use the ``get`` method to calculate the Hansen Solubility Parameters
44
+ (HSP) from your data:
45
+
46
+ .. code:: python
47
+
48
+ hsp.get()
49
+
50
+ Visualizing HSP
51
+ ----------------
52
+
53
+ Use the ``plot_3d`` and ``plot_2d`` methods
54
+ to visualize the HSP data in 3D and 2D formats, respectively:
55
+
56
+ .. code:: python
57
+
58
+ hsp.plot_3d()
59
+ hsp.plot_2d()
60
+
61
+ ``HSP`` class methods:
62
+ ----------------------
63
+
64
+ +---------------------+---------------------------------------------------------+
65
+ | Method | Description |
66
+ +=====================+=========================================================+
67
+ | read(path) | Reads solvent data from a CSV file. |
68
+ +---------------------+---------------------------------------------------------+
69
+ | get(inside_limit=1) | Calculates the HSP and identifies solvents inside and |
70
+ | | outside the solubility sphere. |
71
+ +---------------------+---------------------------------------------------------+
72
+ | plot_3d() | Plots the HSP data in 3D. |
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+ +---------------------+---------------------------------------------------------+
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+ | plot_2d() | Plots the HSP data in 2D. |
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+ +---------------------+---------------------------------------------------------+
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+ | plots() | Generates both 2D and 3D plots. |
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+ +---------------------+---------------------------------------------------------+
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+
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+ Once you have calculated the HSP parameters using the get() method, you
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+ can access the calculated HSP parameters and related attributes through
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+ the properties of the HSP class instance. Below are the attributes you
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+ can access:
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+
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+ +----------------+---------------------------------------------------------+
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+ | Attribute | Description |
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+ +================+=========================================================+
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+ | ``hsp.d`` | Float - Dispersion parameter of the HSP. |
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+ +----------------+---------------------------------------------------------+
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+ | ``hsp.p`` | Float - Polar parameter of the HSP. |
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+ +----------------+---------------------------------------------------------+
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+ | ``hsp.h`` | Float - Hydrogen-bonding parameter of the HSP. |
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+ +----------------+---------------------------------------------------------+
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+ | ``hsp.radius`` | Float - Radius of the solubility sphere. |
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+ +----------------+---------------------------------------------------------+
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+ | ``hsp.error`` | Float - Error in the HSP calculation. |
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+ +----------------+---------------------------------------------------------+
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+ | ``hsp.inside`` | Numpy array - Solvents inside the solubility sphere. |
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+ +----------------+---------------------------------------------------------+
99
+ | ``hsp.outside``| Numpy array - Solvents outside the solubility sphere. |
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+ +----------------+---------------------------------------------------------+
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+ | ``hsp.grid`` | A Pandas DataFrame containing the solvent data with |
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+ | | columns for the solvent name, dispersion (D), polar (P),|
103
+ | | hydrogen-bonding (H), and score values. |
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+ +----------------+---------------------------------------------------------+
105
+
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+ Contributing
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+ ^^^^^^^^^^^^^^^
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+
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+ Contributions are welcome! If you have any suggestions, feature
110
+ requests, or bug reports, please open an issue on the `GitHub
111
+ repository <https://github.com/Gnpd/HSPiPy/issues>`__.
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+
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+ License
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+ ^^^^^^^^^^^^^^^
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+
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+ This library is licensed under the MIT License. See the
117
+ `LICENSE <https://github.com/Gnpd/HSPiPy/blob/main/LICENSE>`__ file for
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+ details.
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+
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+ Acknowledgements
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+ ^^^^^^^^^^^^^^^^^
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+
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+ HSPiPy was inspired by the well-known HSP software suit `Hansen
124
+ Solubility Parameters in Practice
125
+ (HSPiP) <https://www.hansen-solubility.com/HSPiP/>`__ and by the HSP
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+ community.
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+
hspipy-0.3.2/hspipy/2dPlot.png ADDED
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hspipy-0.3.2/hspipy/3dPlot.png ADDED
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hspipy-0.3.2/hspipy/__init__.py ADDED
@@ -0,0 +1,13 @@
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+ """
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+ HSPiPy - Hansen Solubility Parameters in Python
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+
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+ A Python package for calculating and visualizing Hansen Solubility Parameters.
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+ """
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+
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+ __version__ = "0.3.2"
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+ __author__ = "Alejandro Gutierrez"
9
+ __email__ = "agutierrez@g-npd.com"
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+
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+ from .hsp import HSP
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+
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+ __all__ = ["HSP"]