rdkit_api / app.py

Commit History

Fix reaction visualization to properly parse SMILES and show correct molecular structures
51b4bcc

Nanny7 commited on

Update reaction visualization to use PIL Image with exact ReactionToImage parameters
63c87ea

Nanny7 commited on

Update ReactionToImage parameters for better SVG rendering
eaef0cd

Nanny7 commited on

Fix reaction SMILES parsing and examples
d3c3431

Nanny7 commited on

Add reaction visualizer API endpoint and improve error handling
a1cee59

Nanny7 commited on

Fix case sensitivity: FractionCsp3 -> FractionCSP3
5ecdd8c

Nanny7 commited on

Fix interactive explorer error handling
a2aa450

Nanny7 commited on

Add interactive molecule explorer with visual property analysis and 3D viewer
53f3a69

Nanny7 commited on

Add property calculator, molecular clustering, and scaffold analysis features
4eda0f0

Nanny7 commited on

Link Chemiscope load param to dataset json
53712e3

Nanny7 commited on

Use chemiscope.org viewer for artifacts
c79df26

Nanny7 commited on

Use absolute iframe URL when available
f26e9e8

Nanny7 commited on

Write Chemiscope artifacts inside workspace
a54c76c

Nanny7 commited on

Serve Chemiscope viewer from local file
9a65f4e

Nanny7 commited on

Serve Chemiscope viewer via chemiscope.org iframe
87ac600

Nanny7 commited on

Allow Chemiscope iframe rendering
c533a44

Nanny7 commited on

Patch gradio schema handling
aecf51b

Nanny7 commited on

Hide API docs to avoid schema bug
7ebefed

Nanny7 commited on

Disable caching for Chemiscope examples
65e7b4e

Nanny7 commited on

Remove unsupported RDKit param
9d51fe7

Nanny7 commited on

Add Chemiscope explorer
b18cfa0

Nanny7 commited on

Embed interactive 3D orbital viewer directly in app using iframe
71f8c18

Nanny7 commited on

Add downloadable interactive 3D HTML files for orbital visualization
6394787

Nanny7 commited on

Use matplotlib with 4 viewing angles for reliable orbital visualization
860c7cd

Nanny7 commited on

Use py3Dmol's built-in HTML generation for orbital visualization
ec4b0c3

Nanny7 commited on

Switch to 3Dmol.js for interactive 3D orbital visualization
784d74f

Nanny7 commited on

Replace Plotly with Matplotlib for reliable orbital visualization rendering
2780791

Nanny7 commited on

Switch from Volume to Isosurface for better orbital visualization rendering
6b65aed

Nanny7 commited on

Improve plotly visualization sizing and rendering with CDN and proper styling
a0082eb

Nanny7 commited on

Fix cube file parsing to follow standard format specification
d2f237b

Nanny7 commited on

Add SCF convergence check and improve cube file parsing robustness
3d4922f

Nanny7 commited on

Replace py3Dmol with plotly for molecular orbital visualization
ac0d410

Nanny7 commited on

Replace Psi4/psikit with PySCF for molecular orbital calculations on HF Spaces
47fd570

Nanny7 commited on

Add alternative online tools for molecular orbitals when Psi4 is unavailable
e921d38

Nanny7 commited on

Allow orbital tab to resolve names
291f90f

Nanny7 commited on

Make orbital tab optional when Psikit unavailable
526a32d

Nanny7 commited on

Add molecular orbital visualization tab
e7217e1

Nanny7 commited on

Add PubChem fallback for SMILES name lookup
26cfee5

Nanny7 commited on

Handle resolver outages in SMILES to Name tab
360448f

Nanny7 commited on

Fix: Remove problematic examples from SMILES to Name tab to prevent API errors
4954e62

Nanny7 commited on

Add SMILES to Name conversion tab
b7a9482

Nanny7 commited on