Data

This is a sub-package for testing. It has the function get_data to retrieve the data.

In [1]: from moldrug.data import get_data

In [2]: import json

In [3]: print(json.dumps(get_data('x0161'), indent = 3))
{
   "box": {
      "boxcenter": [
         12.11,
         1.84,
         23.56
      ],
      "boxsize": [
         22.5,
         22.5,
         22.5
      ]
   },
   "ligand_3D": "/home/docs/checkouts/readthedocs.org/user_builds/moldrug/conda/stable/lib/python3.9/site-packages/moldrug/data/x0161/ligand_3D.mol",
   "smiles": "COC(=O)C=1C=CC(=CC1)S(=O)(=O)N",
   "protein": {
      "pdb": "/home/docs/checkouts/readthedocs.org/user_builds/moldrug/conda/stable/lib/python3.9/site-packages/moldrug/data/x0161/protein.pdb",
      "pdbqt": "/home/docs/checkouts/readthedocs.org/user_builds/moldrug/conda/stable/lib/python3.9/site-packages/moldrug/data/x0161/protein.pdbqt"
   }
}

In [4]: print(json.dumps(get_data('6lu7'), indent = 3))
{
   "box": {
      "boxcenter": [
         -8.5,
         13.5,
         66.5
      ],
      "boxsize": [
         23.0,
         25.8,
         21.0
      ]
   },
   "ligand_3D": "/home/docs/checkouts/readthedocs.org/user_builds/moldrug/conda/stable/lib/python3.9/site-packages/moldrug/data/6lu7/ligand_3D.mol",
   "smiles": "OCc1ccccc1",
   "protein": {
      "pdb": "/home/docs/checkouts/readthedocs.org/user_builds/moldrug/conda/stable/lib/python3.9/site-packages/moldrug/data/6lu7/protein.pdb",
      "pdbqt": "/home/docs/checkouts/readthedocs.org/user_builds/moldrug/conda/stable/lib/python3.9/site-packages/moldrug/data/6lu7/protein.pdbqt"
   }
}