| Name | fairmofsyncondition JSON |
| Version |
0.1.1
JSON |
| download |
| home_page | None |
| Summary | A python machine learning module for for accelerating the discovery and synthesis of Metal organic frameworks |
| upload_time | 2025-08-08 15:43:30 |
| maintainer | None |
| docs_url | None |
| author | Dinga Wonanke |
| requires_python | <4.0,>=3.10 |
| license | None |
| keywords |
|
| VCS |
|
| bugtrack_url |
|
| requirements |
No requirements were recorded.
|
| Travis-CI |
No Travis.
|
| coveralls test coverage |
No coveralls.
|
# fairmofsyncondition
**fairmofsyncondition** is a Python module designed to predict the synthesis conditions for metal-organic frameworks (MOFs). This tool offers two main functionalities:
1. **Predict Synthesis Conditions from Crystal Structures Structure:** Given a crystal structure of a MOF, the model will predict the optimal set of conditions required to synthesize the specified structure.
2. **Predict MOF Structures from Synthesis Conditions:** If a set of reaction condition is provided, the model will predict the crystal structures of all possible MOF that can be formed under those conditions.
The model is trained on data extracted from the FAIR-MOF dataset, which is a comphrensive and carefully curated collection of MOF structures paired with their corresponding experimental synthesis conditions, building units and experimental synthetic conditions. This dataset serves as a robust foundation for accurate and reliable predictions.
## Features
- **Bidirectional Prediction:** Whether you have a MOF structure or reaction conditions, the module can provide the corresponding synthesis conditions or possible MOF structures, respectively.
- **FAIR-MOF Dataset:** Utilizes a comprehensive curated dataset of MOFs with verified experimental conditions.
- **User-Friendly:** Easy to install and use, with minimal setup required.
## Installation
The module can be installed directly from GitHub. Follow the steps below to get started:
### PyPi
Simply pip install.
```bash
pip install fairmofsyncondition
```
### GitHub Installation
To install fairmofsyncondition from GitHub, execute the following commands in your terminal:
```bash
# Clone the repository
git clone https://github.com/bafgreat/fairmofsyncondition.git
# Navigate into the project directory
cd fairmofsyncondition
# Install the package
pip install --upgrade pip setuptools wheel
pip install .
```
### PYPI Installation
To install fairmofsyncondition from PYPI, simply execute the following commands in your terminal:
```Python
pip install fairmofsyncondition
```
## Useful tool
`iupac2cheminfor`
one of the most useful tool is to directly extract cheminonformatic identifiers such
as inchikey and smile strings directly from iupac names or common names. This can be
achieved using `iupac2cheminfor` CLI as follows:
```bash
iupac2cheminfor 'water'
```
or
```bash
iupac2cheminfor -n 'water' -o filename
```
The out will be written by default to cheminfor.csv if no output is provided
and if porvided it will be written to the name parsed.
`cheminfo2iupac`
Another useful tool is directly convert a `smile` or and `inchikey` their iupac name.
To achieve this simply run the following commandline tool
```bash
cheminfo2iupac -n 'O' -o filename
```
`struct2iupac`
In other cases one may one to directly extract the iupac name and cheminformatic identifier of a chemical structure.
The quickest way to do this is by running the following commands.
```bash
struct2iupac XOWJUR.xyz
```
## Training
To quickly train the model on the command line, simply use the
`train_bde` CLI command. It has several helpful options to facilated
training.
```bash
train_bde -h
```
The above command will provide all neccesarry information to train a model.
We also provide a commandline to to run optuna for searching optimal
command line arguments.
```bash
find_bde_parameters -h
```
## Documentation
Full documentation can be found [docs](https://bafgreat.github.io/fairmofsyncondition/).
## LICENSE
This project is licensed under the MIT
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"description": "# fairmofsyncondition\n\n**fairmofsyncondition** is a Python module designed to predict the synthesis conditions for metal-organic frameworks (MOFs). This tool offers two main functionalities:\n\n1. **Predict Synthesis Conditions from Crystal Structures Structure:** Given a crystal structure of a MOF, the model will predict the optimal set of conditions required to synthesize the specified structure.\n2. **Predict MOF Structures from Synthesis Conditions:** If a set of reaction condition is provided, the model will predict the crystal structures of all possible MOF that can be formed under those conditions.\n\nThe model is trained on data extracted from the FAIR-MOF dataset, which is a comphrensive and carefully curated collection of MOF structures paired with their corresponding experimental synthesis conditions, building units and experimental synthetic conditions. This dataset serves as a robust foundation for accurate and reliable predictions.\n\n## Features\n\n- **Bidirectional Prediction:** Whether you have a MOF structure or reaction conditions, the module can provide the corresponding synthesis conditions or possible MOF structures, respectively.\n- **FAIR-MOF Dataset:** Utilizes a comprehensive curated dataset of MOFs with verified experimental conditions.\n- **User-Friendly:** Easy to install and use, with minimal setup required.\n\n## Installation\n\nThe module can be installed directly from GitHub. Follow the steps below to get started:\n\n### PyPi\n\nSimply pip install.\n\n```bash\npip install fairmofsyncondition\n```\n\n### GitHub Installation\n\nTo install fairmofsyncondition from GitHub, execute the following commands in your terminal:\n\n```bash\n# Clone the repository\ngit clone https://github.com/bafgreat/fairmofsyncondition.git\n\n# Navigate into the project directory\ncd fairmofsyncondition\n\n# Install the package\npip install --upgrade pip setuptools wheel\npip install .\n```\n\n### PYPI Installation\n\nTo install fairmofsyncondition from PYPI, simply execute the following commands in your terminal:\n\n```Python\n\npip install fairmofsyncondition\n\n```\n\n## Useful tool\n\n`iupac2cheminfor`\none of the most useful tool is to directly extract cheminonformatic identifiers such\nas inchikey and smile strings directly from iupac names or common names. This can be\nachieved using `iupac2cheminfor` CLI as follows:\n\n```bash\niupac2cheminfor 'water'\n```\n\nor\n\n```bash\niupac2cheminfor -n 'water' -o filename\n```\n\nThe out will be written by default to cheminfor.csv if no output is provided\nand if porvided it will be written to the name parsed.\n\n`cheminfo2iupac`\n\nAnother useful tool is directly convert a `smile` or and `inchikey` their iupac name.\nTo achieve this simply run the following commandline tool\n\n```bash\ncheminfo2iupac -n 'O' -o filename\n```\n\n`struct2iupac`\nIn other cases one may one to directly extract the iupac name and cheminformatic identifier of a chemical structure.\nThe quickest way to do this is by running the following commands.\n\n```bash\nstruct2iupac XOWJUR.xyz\n```\n\n## Training\n\nTo quickly train the model on the command line, simply use the\n`train_bde` CLI command. It has several helpful options to facilated\ntraining.\n\n```bash\ntrain_bde -h\n```\n\nThe above command will provide all neccesarry information to train a model.\n\nWe also provide a commandline to to run optuna for searching optimal\ncommand line arguments.\n\n```bash\nfind_bde_parameters -h\n```\n\n## Documentation\n\nFull documentation can be found [docs](https://bafgreat.github.io/fairmofsyncondition/).\n\n## LICENSE\n\nThis project is licensed under the MIT\n",
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