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Update reaction visualization to use PIL Image with exact ReactionToImage parameters
63c87ea
Update ReactionToImage parameters for better SVG rendering
eaef0cd
Fix reaction SMILES parsing and examples
d3c3431
Update README with new reaction visualizer endpoint
42f5484
Add reaction visualizer API endpoint and improve error handling
a1cee59
Fix case sensitivity: FractionCsp3 -> FractionCSP3
5ecdd8c
Fix interactive explorer error handling
a2aa450
Add interactive molecule explorer with visual property analysis and 3D viewer
53f3a69
Add property calculator, molecular clustering, and scaffold analysis features
4eda0f0
Link Chemiscope load param to dataset json
53712e3
Use chemiscope.org viewer for artifacts
c79df26
Use absolute iframe URL when available
f26e9e8
Write Chemiscope artifacts inside workspace
a54c76c
Serve Chemiscope viewer from local file
9a65f4e
Serve Chemiscope viewer via chemiscope.org iframe
87ac600
Allow Chemiscope iframe rendering
c533a44
Patch gradio schema handling
aecf51b
Hide API docs to avoid schema bug
7ebefed
Disable caching for Chemiscope examples
65e7b4e
Remove unsupported RDKit param
9d51fe7
Add Chemiscope explorer
b18cfa0
Embed interactive 3D orbital viewer directly in app using iframe
71f8c18
Add downloadable interactive 3D HTML files for orbital visualization
6394787
Use matplotlib with 4 viewing angles for reliable orbital visualization
860c7cd
Use py3Dmol's built-in HTML generation for orbital visualization
ec4b0c3
Switch to 3Dmol.js for interactive 3D orbital visualization
784d74f
Replace Plotly with Matplotlib for reliable orbital visualization rendering
2780791
Switch from Volume to Isosurface for better orbital visualization rendering
6b65aed
Improve plotly visualization sizing and rendering with CDN and proper styling
a0082eb
Fix cube file parsing to follow standard format specification
d2f237b
Add SCF convergence check and improve cube file parsing robustness
3d4922f
Add plotly to requirements for orbital visualization
57d550f
Replace py3Dmol with plotly for molecular orbital visualization
ac0d410
Replace Psi4/psikit with PySCF for molecular orbital calculations on HF Spaces
47fd570
Add alternative online tools for molecular orbitals when Psi4 is unavailable
e921d38
Remove psi4 from requirements as it's not available on HF Spaces
afd1cc9
Add psikit, psi4, py3Dmol to requirements and update force_rebuild
db1a0e9
Allow orbital tab to resolve names
291f90f
Make orbital tab optional when Psikit unavailable
526a32d
Add molecular orbital visualization tab
e7217e1
Add PubChem fallback for SMILES name lookup
26cfee5
Handle resolver outages in SMILES to Name tab
360448f
Fix: Remove problematic examples from SMILES to Name tab to prevent API errors
4954e62
Merge with main branch and keep SMILES to Name feature
b30f054
Add SMILES to Name conversion tab
b7a9482
Switch orbital rendering to Plotly isosurface for visible HOMO visualization
2c47364
Vaishnav14220
commited on
Simplify to HOMO orbital visualization using Hartree-Fock for faster computation
fb7d531
Vaishnav14220
commited on
Implement real quantum orbitals using PySCF - Natural Atomic Orbitals with DFT/B3LYP
1b3c9a7
Vaishnav14220
commited on
Fix autocomplete: use filterable Dropdown instead of Textbox for native autocomplete support
e1f2b89
Vaishnav14220
commited on