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CONTRIBUTE.md

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Option 1:

Please send a link to a missing dataset to Jana ([email protected]) and Pascal ([email protected]). Or, if you have a new dataset, please send it to us along with a short description.

Option 2:

Click on the branch button and then click on the green new branch button. Edit the molecules.json or materials.json file directly online in github.

Option 3:

  1. Fork the Project (git pull https://github.com/aimat-lab/ChemMatData.git)
  2. Create your Dataset / Feature Branch (git checkout -b feature/AmazingDataset)
  3. Open the desired JSON file (molecules.json or materials.json) in a text editor.
  4. Create a new JSON object that represents your dataset. Make sure to include all the relevant fields: Dataset Name, Domain, Task Type, Data Type, #Compounds, #Tasks, Short Description, Papers, and DownloadLink.
  5. If the dataset has multiple values for Task Type, Data Type, or DownloadLink, separate each entry with a comma followed by a whitespace (", ").
  6. For the Papers field, create an array of objects where each object represents a paper with the fields Name and Link.

Your JSON could now look like this:

{
    "Dataset Name": "QM9",
    "Domain": "Quantum Mechanics",
    "Short Description": "QM9 is a comprehensive dataset that provides geometric, energetic, electronic and thermodynamic properties for a subset of GDB-17 database, comprising 134 thousand stable organic molecules with up to nine heavy atoms. All molecules are modeled using density functional theory (B3LYP/6-31G(2df,p) based DFT)",
    "#Tasks": 16,
    "#Compounds": 134000,
    "Task Type": "Regression",
    "Data Type": "SMILES, 3D coordinates",
    "DownloadLink": "http://quantum-machine.org/datasets/#:~:text=Available%20via-,figshare,-.",
    "Papers" : [
        {
            "Name": "Enumeration of 166 billion organic small molecules in the chemical universe database GDB-17",
            "Link": "http://pubs.acs.org/doi/abs/10.1021/ci300415d"
        },
        {
            "Name": "Quantum chemistry structures and properties of 134 kilo molecules",
            "Link": "http://quantum-machine.org/datasets/#:~:text=A.%20von%20Lilienfeld%2C-,Quantum%20chemistry%20structures%20and%20properties%20of%20134%20kilo%20molecules,-%2C%20Scientific%20Data"
        }
    ]
}
  1. Add your new dataset object to the array, making sure to place a comma before it.
  2. Commit your Changes (git commit -m 'Add some AmazingDataset')
  3. Push to the Branch (git push origin feature/AmazingDataset)
  4. Open a Pull Request. You open a pull request by clicking on the branch icon in the start page and navigating to the branch you just added. In the yellow banner click the Compare & pull request button. Select the main branch as the branch you want to merge into. Write a short description about the dataset you added. Then click on Create Pull Request. See this full detailed description from GitHub on how to open pull requests.