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rdkit_api / app.py

Commit History

  1. Fix reaction visualization to properly parse SMILES and show correct molecular structures

    Nanny7
    51b4bcc

  2. Update reaction visualization to use PIL Image with exact ReactionToImage parameters

    Nanny7
    63c87ea

  3. Update ReactionToImage parameters for better SVG rendering

    Nanny7
    eaef0cd

  4. Fix reaction SMILES parsing and examples

    Nanny7
    d3c3431

  5. Add reaction visualizer API endpoint and improve error handling

    Nanny7
    a1cee59

  1. Fix case sensitivity: FractionCsp3 -> FractionCSP3

    Nanny7
    5ecdd8c

  2. Fix interactive explorer error handling

    Nanny7
    a2aa450

  3. Add interactive molecule explorer with visual property analysis and 3D viewer

    Nanny7
    53f3a69

  4. Add property calculator, molecular clustering, and scaffold analysis features

    Nanny7
    4eda0f0

  5. Link Chemiscope load param to dataset json

    Nanny7
    53712e3

  6. Use chemiscope.org viewer for artifacts

    Nanny7
    c79df26

  7. Use absolute iframe URL when available

    Nanny7
    f26e9e8

  8. Write Chemiscope artifacts inside workspace

    Nanny7
    a54c76c

  9. Serve Chemiscope viewer from local file

    Nanny7
    9a65f4e

  10. Serve Chemiscope viewer via chemiscope.org iframe

    Nanny7
    87ac600

  11. Allow Chemiscope iframe rendering

    Nanny7
    c533a44

  12. Patch gradio schema handling

    Nanny7
    aecf51b

  13. Hide API docs to avoid schema bug

    Nanny7
    7ebefed

  14. Disable caching for Chemiscope examples

    Nanny7
    65e7b4e

  15. Remove unsupported RDKit param

    Nanny7
    9d51fe7

  16. Add Chemiscope explorer

    Nanny7
    b18cfa0

  17. Embed interactive 3D orbital viewer directly in app using iframe

    Nanny7
    71f8c18

  18. Add downloadable interactive 3D HTML files for orbital visualization

    Nanny7
    6394787

  19. Use matplotlib with 4 viewing angles for reliable orbital visualization

    Nanny7
    860c7cd

  20. Use py3Dmol's built-in HTML generation for orbital visualization

    Nanny7
    ec4b0c3

  21. Switch to 3Dmol.js for interactive 3D orbital visualization

    Nanny7
    784d74f

  22. Replace Plotly with Matplotlib for reliable orbital visualization rendering

    Nanny7
    2780791

  23. Switch from Volume to Isosurface for better orbital visualization rendering

    Nanny7
    6b65aed

  24. Improve plotly visualization sizing and rendering with CDN and proper styling

    Nanny7
    a0082eb

  25. Fix cube file parsing to follow standard format specification

    Nanny7
    d2f237b

  26. Add SCF convergence check and improve cube file parsing robustness

    Nanny7
    3d4922f

  27. Replace py3Dmol with plotly for molecular orbital visualization

    Nanny7
    ac0d410

  28. Replace Psi4/psikit with PySCF for molecular orbital calculations on HF Spaces

    Nanny7
    47fd570

  29. Add alternative online tools for molecular orbitals when Psi4 is unavailable

    Nanny7
    e921d38

  30. Allow orbital tab to resolve names

    Nanny7
    291f90f

  31. Make orbital tab optional when Psikit unavailable

    Nanny7
    526a32d

  32. Add molecular orbital visualization tab

    Nanny7
    e7217e1

  33. Add PubChem fallback for SMILES name lookup

    Nanny7
    26cfee5

  34. Handle resolver outages in SMILES to Name tab

    Nanny7
    360448f

  35. Fix: Remove problematic examples from SMILES to Name tab to prevent API errors

    Nanny7
    4954e62

  36. Add SMILES to Name conversion tab

    Nanny7
    b7a9482