bio_tools 0.1.3

Install, run, and inspect computational biology and chemistry tools, e.g. AlphaFold, Boltz, RFdiffusion3, and ProteinMPNN
Documentation
[
  {
    "id": "protein_msa_server",
    "label": "Protein \u00b7 MSA server",
    "description": "Official protein example, with the public MSA server enabled because the YAML does not provide an MSA.",
    "source_url": "https://github.com/jwohlwend/boltz/blob/b1ebfc46ecf57f5414e0d1a6f9027bbb122c53bc/examples/prot.yaml",
    "values": {
      "job_name": "boltz2-protein",
      "yaml_spec": "version: 1  # Optional, defaults to 1\nsequences:\n  - protein:\n      id: A\n      sequence: QLEDSEVEAVAKGLEEMYANGVTEDNFKNYVKNNFAQQEISSVEEELNVNISDSCVANKIKDEFFAMISISAIVKAAQKKAWKELAVTVLRFAKANGLKTNAIIVAGQLALWAVQCG\n",
      "use_msa_server": true,
      "input_mode": "text"
    }
  },
  {
    "id": "protein_single_sequence",
    "label": "Protein \u00b7 single sequence",
    "description": "Official protein example that explicitly disables MSA input; it runs without an MSA server.",
    "source_url": "https://github.com/jwohlwend/boltz/blob/b1ebfc46ecf57f5414e0d1a6f9027bbb122c53bc/examples/prot_no_msa.yaml",
    "values": {
      "job_name": "boltz2-protein-no-msa",
      "yaml_spec": "version: 1  # Optional, defaults to 1\nsequences:\n  - protein:\n      id: A\n      sequence: QLEDSEVEAVAKGLEEMYANGVTEDNFKNYVKNNFAQQEISSVEEELNVNISDSCVANKIKDEFFAMISISAIVKAAQKKAWKELAVTVLRFAKANGLKTNAIIVAGQLALWAVQCG\n      msa: empty\n",
      "use_msa_server": false,
      "input_mode": "text"
    }
  },
  {
    "id": "protein_multimer",
    "label": "Protein multimer",
    "description": "Official two-chain protein-complex example, with missing MSAs generated by the public server.",
    "source_url": "https://github.com/jwohlwend/boltz/blob/b1ebfc46ecf57f5414e0d1a6f9027bbb122c53bc/examples/multimer.yaml",
    "values": {
      "job_name": "boltz2-multimer",
      "yaml_spec": "version: 1  # Optional, defaults to 1\nsequences:\n  - protein:\n      id: A\n      sequence: MAHHHHHHVAVDAVSFTLLQDQLQSVLDTLSEREAGVVRLRFGLTDGQPRTLDEIGQVYGVTRERIRQIESKTMSKLRHPSRSQVLRDYLDGSSGSGTPEERLLRAIFGEKA\n  - protein:\n      id: B\n      sequence: MRYAFAAEATTCNAFWRNVDMTVTALYEVPLGVCTQDPDRWTTTPDDEAKTLCRACPRRWLCARDAVESAGAEGLWAGVVIPESGRARAFALGQLRSLAERNGYPVRDHRVSAQSA\n",
      "use_msa_server": true,
      "input_mode": "text"
    }
  },
  {
    "id": "cyclic_protein",
    "label": "Cyclic protein",
    "description": "Official cyclic-protein example using Boltz's native cyclic flag.",
    "source_url": "https://github.com/jwohlwend/boltz/blob/b1ebfc46ecf57f5414e0d1a6f9027bbb122c53bc/examples/cyclic_prot.yaml",
    "values": {
      "job_name": "boltz2-cyclic-protein",
      "yaml_spec": "version: 1  # Optional, defaults to 1\nsequences:\n  - protein:\n      id: A\n      sequence: QLEDSEVEAVAKG\n      cyclic: true\n",
      "use_msa_server": true,
      "input_mode": "text"
    }
  },
  {
    "id": "protein_ligand_affinity",
    "label": "Protein\u2013ligand affinity",
    "description": "Official protein\u2013ligand example requesting Boltz-2's affinity property for the ligand.",
    "source_url": "https://github.com/jwohlwend/boltz/blob/b1ebfc46ecf57f5414e0d1a6f9027bbb122c53bc/examples/affinity.yaml",
    "values": {
      "job_name": "boltz2-affinity",
      "yaml_spec": "version: 1  # Optional, defaults to 1\nsequences:\n  - protein:\n      id: A\n      sequence: MVTPEGNVSLVDESLLVGVTDEDRAVRSAHQFYERLIGLWAPAVMEAAHELGVFAALAEAPADSGELARRLDCDARAMRVLLDALYAYDVIDRIHDTNGFRYLLSAEARECLLPGTLFSLVGKFMHDINVAWPAWRNLAEVVRHGARDTSGAESPNGIAQEDYESLVGGINFWAPPIVTTLSRKLRASGRSGDATASVLDVGCGTGLYSQLLLREFPRWTATGLDVERIATLANAQALRLGVEERFATRAGDFWRGGWGTGYDLVLFANIFHLQTPASAVRLMRHAAACLAPDGLVAVVDQIVDADREPKTPQDRFALLFAASMTNTGGGDAYTFQEYEEWFTAAGLQRIETLDTPMHRILLARRATEPSAVPEGQASENLYFQ\n  - ligand:\n      id: B\n      smiles: 'N[C@@H](Cc1ccc(O)cc1)C(=O)O'\nproperties:\n  - affinity:\n      binder: B\n",
      "use_msa_server": true,
      "input_mode": "text"
    }
  }
]