configs/runtime_requirements.json

{
  "core_packages": [
    "torch",
    "numpy",
    "pyarrow",
    "rdkit"
  ],
  "framework": "PyTorch",
  "load_example": [
    "payload = torch.load(\"weights/NexaMass-V3-Struct-model_state.pt\", map_location=\"cpu\")",
    "cfg = ModelConfig(**payload[\"args-derived config or configs/config.json\"])",
    "model = SpectralEncoder(cfg)",
    "model.load_state_dict(payload[\"model_state\"], strict=True)"
  ],
  "optional_packages": [
    "qdrant-client",
    "huggingface-hub"
  ],
  "python": ">=3.11",
  "reference_runtime": "Nexa_compute scripts.msms.inspect_msms_checkpoint_structure.SpectralEncoder"
}