TMol documentation

TMol is a PyTorch molecular-modeling library for batched, differentiable all-atom calculations on CPU and GPU. It provides Rosetta-inspired scoring, side-chain packing and design, Cartesian and kinematic minimization, FastRelax, ligand preparation, and nucleic-acid modeling primitives.

TMol is not a PyRosetta compatibility layer. Weighted outputs are TMol score units—not kcal/mol or calibrated Rosetta score units—and matching Rosetta protocol trajectories or numerical results should not be expected.

Choose a path

Start with Quickstart for a first score calculation. Continue with the interactive examples, use a concise workflow, or look up a specific operation in the task index.