bio_tools 0.1.3

Install, run, and inspect computational biology and chemistry tools, e.g. AlphaFold, Boltz, RFdiffusion3, and ProteinMPNN
Documentation 
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{
  "fields": [
    {
      "name": "operation",
      "label": "Operation",
      "kind": "select",
      "default": "descriptors",
      "required": false,
      "help": "",
      "options": [
        {
          "value": "descriptors",
          "label": "Descriptors"
        },
        {
          "value": "canonicalize",
          "label": "Canonical SMILES"
        },
        {
          "value": "standardize",
          "label": "Standardize and parent forms"
        }
      ],
      "rows": null,
      "minimum": null,
      "maximum": null,
      "step": null,
      "maxlength": null,
      "accept": "",
      "task": "molecule"
    },
    {
      "name": "smiles",
      "label": "SMILES",
      "kind": "textarea",
      "default": "CC(=O)OC1=CC=CC=C1C(=O)O",
      "required": true,
      "help": "One molecule in SMILES notation; the example is aspirin.",
      "options": [],
      "rows": 5,
      "minimum": null,
      "maximum": null,
      "step": null,
      "maxlength": null,
      "accept": "",
      "task": "molecule"
    },
    {
      "name": "include_inchi",
      "label": "Include InChI",
      "kind": "checkbox",
      "default": false,
      "required": false,
      "help": "Include InChI and InChIKey when the RDKit build supports them.",
      "options": [],
      "rows": null,
      "minimum": null,
      "maximum": null,
      "step": null,
      "maxlength": null,
      "accept": "",
      "task": "molecule"
    },
    {
      "name": "reaction_smiles",
      "label": "Atom-mapped reaction SMILES",
      "kind": "textarea",
      "default": "[CH3:1][C:2](=[O:3])[O:4][CH3:5].[OH2:6]>>[CH3:1][C:2](=[O:3])[OH:6].[OH:4][CH3:5]",
      "required": true,
      "help": "Reactants>>products (or reactants>agents>products). Atom maps are required for reliable bond-edit extraction; every atom should normally be mapped exactly once per side.",
      "options": [],
      "rows": 7,
      "minimum": null,
      "maximum": null,
      "step": null,
      "maxlength": null,
      "accept": "",
      "task": "reaction"
    }
  ],
  "tasks": [
    {
      "value": "molecule",
      "label": "Molecule"
    },
    {
      "value": "reaction",
      "label": "Reaction"
    }
  ]
}