Show HN: Molchanica. Structural bio GUI / Rust tools (github.com)

1 points by the__alchemist 3mo ago ↗ HN

This has been a passion project of mine for ~ a year. It's a collection of structural bio tools as a GUI application. Intent: "Just works". Includes party tricks like:

  - Infer ADME (drug-design) properties for small mols
  - Can view molecular dynamics trajectories like VMD, and also run them with its wn engine, or GROMACS. (Amber Force fields; inferred from any small mol/protein/nucleic acid/lipid)
  - ORCA GUI interface for quantum chem
  - 3D molecule editor with "real-time" MD
  - Building blocks exposed as open source Rust libs
  - Integration with online databases (PubChem, RCSB PDB, Drugbank etc)

1 comment

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emanuele-em 3mo ago ↗

This is seriously impressive for a single project. Rust + CUDA kernels for MD, fallback to SIMD thread pools, pharmacokinetics inference, docking, and it compiles to a standalone binary? How does the MD throughput compare to GROMACS on equivalent hardware?