{"library":"mdtraj","title":"MDTraj","description":"MDTraj is a modern, open-source library for the analysis of molecular dynamics (MD) trajectories in Python. It provides high-performance tools for reading, writing, and manipulating MD data, supporting a wide range of file formats. The current version is 1.11.1.post1, and it typically has a few releases per year, often driven by new feature development, bug fixes, or compatibility updates.","language":"python","status":"active","last_verified":"Mon May 18","install":{"commands":["pip install mdtraj"],"cli":{"name":"mdtraj","version":"sh: 1: mdtraj: not found"}},"imports":["import mdtraj as md","import mdtraj as md\ntraj = md.Trajectory(...)"],"auth":{"required":false,"env_vars":[]},"quickstart":{"code":"import mdtraj as md\nimport os\n\n# Create a minimal PDB file for demonstration\npdb_content = \"\"\"\nATOM      1  N   ALA A   1       1.000   2.000   3.000  1.00 10.00           N\nATOM      2  CA  ALA A   1       2.000   2.000   3.000  1.00 10.00           C\nATOM      3  C   ALA A   1       3.000   2.000   3.000  1.00 10.00           C\nTER\n\"\"\"\npdb_filename = \"minimal.pdb\"\nwith open(pdb_filename, \"w\") as f:\n    f.write(pdb_content)\n\n# Load a trajectory\ntraj = md.load(pdb_filename)\n\nprint(f\"Trajectory loaded: {traj.n_frames} frames, {traj.n_atoms} atoms.\")\nprint(f\"Topology has {traj.n_residues} residues.\")\n\n# Example calculation: compute distance between atoms 1 and 2 (CA and C)\n# Indices are 0-based\ndistances = md.compute_distances(traj, [[1, 2]])\nprint(f\"Distance between atom 1 and 2: {distances[0][0]:.3f} nm\")\n\n# Clean up the dummy file\nos.remove(pdb_filename)","lang":"python","description":"This quickstart demonstrates loading a minimal PDB file into an MDTraj Trajectory object, inspecting its basic properties, and performing a simple distance calculation. It cleans up the temporary file afterward.","tag":null,"tag_description":null,"last_tested":null,"results":[]},"compatibility":{"tag":null,"tag_description":null,"last_tested":"2026-05-18","installed_version":"1.10.3","pypi_latest":"1.11.1.post1","is_stale":true,"summary":{"python_range":"3.10–3.9","success_rate":40,"avg_install_s":7.7,"avg_import_s":0.87,"wheel_type":"wheel"},"results":[{"runtime":"python:3.10-alpine","python_version":"3.10","os_libc":"alpine (musl)","variant":"mdtraj","exit_code":1,"wheel_type":null,"failure_reason":"build_error","import_side_effects":null,"install_time_s":null,"import_time_s":null,"mem_mb":null,"disk_size":null},{"runtime":"python:3.10-slim","python_version":"3.10","os_libc":"slim (glibc)","variant":"mdtraj","exit_code":0,"wheel_type":"wheel","failure_reason":null,"import_side_effects":"noisy","install_time_s":8.2,"import_time_s":1.12,"mem_mb":30.9,"disk_size":"287M"},{"runtime":"python:3.11-alpine","python_version":"3.11","os_libc":"alpine (musl)","variant":"mdtraj","exit_code":1,"wheel_type":null,"failure_reason":"build_error","import_side_effects":null,"install_time_s":null,"import_time_s":null,"mem_mb":null,"disk_size":null},{"runtime":"python:3.11-slim","python_version":"3.11","os_libc":"slim (glibc)","variant":"mdtraj","exit_code":0,"wheel_type":"wheel","failure_reason":null,"import_side_effects":"clean","install_time_s":7.4,"import_time_s":0.8,"mem_mb":19.2,"disk_size":"267M"},{"runtime":"python:3.12-alpine","python_version":"3.12","os_libc":"alpine (musl)","variant":"mdtraj","exit_code":1,"wheel_type":null,"failure_reason":"build_error","import_side_effects":null,"install_time_s":null,"import_time_s":null,"mem_mb":null,"disk_size":null},{"runtime":"python:3.12-slim","python_version":"3.12","os_libc":"slim (glibc)","variant":"mdtraj","exit_code":0,"wheel_type":"wheel","failure_reason":null,"import_side_effects":"clean","install_time_s":7.6,"import_time_s":0.84,"mem_mb":18.6,"disk_size":"253M"},{"runtime":"python:3.13-alpine","python_version":"3.13","os_libc":"alpine (musl)","variant":"mdtraj","exit_code":1,"wheel_type":null,"failure_reason":"build_error","import_side_effects":null,"install_time_s":null,"import_time_s":null,"mem_mb":null,"disk_size":null},{"runtime":"python:3.13-slim","python_version":"3.13","os_libc":"slim (glibc)","variant":"mdtraj","exit_code":0,"wheel_type":"wheel","failure_reason":null,"import_side_effects":"clean","install_time_s":7.7,"import_time_s":0.72,"mem_mb":19.4,"disk_size":"252M"},{"runtime":"python:3.9-alpine","python_version":"3.9","os_libc":"alpine (musl)","variant":"mdtraj","exit_code":1,"wheel_type":null,"failure_reason":"build_error","import_side_effects":null,"install_time_s":null,"import_time_s":null,"mem_mb":null,"disk_size":null},{"runtime":"python:3.9-slim","python_version":"3.9","os_libc":"slim (glibc)","variant":"mdtraj","exit_code":1,"wheel_type":null,"failure_reason":"build_error","import_side_effects":null,"install_time_s":25,"import_time_s":null,"mem_mb":null,"disk_size":null}]}}