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NIST_Kinetics

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NIST_Kinetics

Commit History

Nov 9, 2025

03:23
Fix HF Spaces initialization by properly exposing demo variable

Vaishnav14220

7b3bfff
03:19
Remove manual uvicorn.run to fix port binding conflict in HF Spaces

Vaishnav14220

5cd75da
03:12
Add FastAPI endpoints for NIST kinetics data access

Vaishnav14220

b489aa1
03:07
Fix incorrect indentation causing build_interface to return string instead of Blocks object

Vaishnav14220

62825c2
03:01
Remove gr.Examples block that may be causing demo to be a string

Vaishnav14220

edba958
02:24
Fix Blocks creation syntax to avoid demo being a string

Vaishnav14220

b094a04
02:20
Remove invalid 'info' parameter from gr.Button components

Vaishnav14220

73e02e3
02:19
Fix indentation errors in app.py

Vaishnav14220

8fc453a

Nov 7, 2025

03:39
Fix indentation error in Reaction Detail tab - ensure proper gr.Row() block structure and indentation

Vaishnav14220

005d5b7
03:37
Fix indentation errors in Search and Reaction Detail tabs - ensure all tab content is properly indented within TabItem blocks

Vaishnav14220

35712f3
03:33
Fix indentation error in render_reaction_svg function - ensure proper indentation for if blocks

Vaishnav14220

dfa9811
03:31
Deploy app with syntax issue to test on Hugging Face - the error may be environment-specific

Vaishnav14220

40e0218
03:09
Enhance Reaction SVG tab: AI processing happens FIRST before rendering - DeepSeek analyzes and completes reactions before RDKit SVG generation, ensuring all reactions are properly enhanced/validated/completed

Vaishnav14220

7ac4139
03:04
Add DeepSeek AI integration for reaction completion: API key input, automatic reaction completion using DeepSeek-V3.2-Exp, enhanced UI with AI options, and OpenAI dependency

Vaishnav14220

d474c53
02:57
Fix NIST reaction rendering: Add comprehensive SMILES mapping for radicals, cyclic compounds, and complex formulas like C2H3, c-C3H2, etc. Handle spaces in formulas and special notation.

Vaishnav14220

d90ea25
02:53
Add comprehensive NIST reaction dropdown with RDKit SVG rendering using specified parameters (subImgSize=(200, 200), useSVG=True, returnPNG=False)

Vaishnav14220

34c4a25
02:49
Add auto-fetch thermodynamic data for search queries and selected reactions, plus animation options for plots

Vaishnav14220

2385d69
02:45
Restore all original app features: Search, Reaction Detail, Reaction SVG tabs, plus add individual database tabs

Vaishnav14220

e46b082
02:44
Fix kinetics plot return value - unpack tuple to avoid AttributeError

Vaishnav14220

27caf5c
02:40
Add missing dependencies: nist_kinetics_api.py and pandas in requirements.txt

Vaishnav14220

10cbdda
02:30
Update app with individual database tabs and kinetics plotter

Vaishnav14220

474d359
01:01
Improve reaction SVG extraction and rendering from NIST data

Vaishnav14220

8e9a87a
00:58
Reorganize Reaction Detail layout: details SVG plot

Vaishnav14220

4a8bfe4
00:46
Add auto-render SVG on selection and common reaction presets

Vaishnav14220

d64616a
00:42
Add SVG rendering in reaction detail tab

Vaishnav14220

994cda0
00:39
Use Gradio native launch to avoid port conflicts

Vaishnav14220

6df10d2
00:37
Ensure uvicorn runs in Spaces using provided port

Vaishnav14220

ff28b9f
00:33
Guard uvicorn run when deployed on Spaces

Vaishnav14220

65ed7b2
00:30
Run FastAPI app via uvicorn to avoid port conflicts

Vaishnav14220

eaf0c8f
00:28
Add RDKit reaction SVG rendering tab

Vaishnav14220

0a24ce6
00:25
Expose REST API endpoints for search, detail, Arrhenius

Vaishnav14220

4946745
00:20
Improve reaction detail plot parsing and defaults

Vaishnav14220

c54866e
00:14
Remove separate Arrhenius Plot tab, keep plot only in Reaction Detail

Vaishnav14220

c15c518
00:11
Fix plot generation to handle missing Ea parameter

Vaishnav14220

d597b72
00:09
Add interactive Arrhenius plot for each reaction detail

Vaishnav14220

0778dd2
00:04
Simplify search layout to single line input

Vaishnav14220

bc3c09f

Nov 6, 2025

23:59
Fix Plot height parameter compatibility issue

Vaishnav14220

ca2f0ad
23:58
Fix Dataframe height parameter compatibility issue

Vaishnav14220

cae0ddb
23:55
Add NIST kinetics Gradio app with API and requirements

Vaishnav14220

87b607f
23:49
initial commit

smitathkr1

Verified signature
04f5594

Commit History

Nov 9, 2025

Fix HF Spaces initialization by properly exposing demo variable

Remove manual uvicorn.run to fix port binding conflict in HF Spaces

Add FastAPI endpoints for NIST kinetics data access

Fix incorrect indentation causing build_interface to return string instead of Blocks object

Remove gr.Examples block that may be causing demo to be a string

Fix Blocks creation syntax to avoid demo being a string

Remove invalid 'info' parameter from gr.Button components

Fix indentation errors in app.py

Nov 7, 2025

Fix indentation error in Reaction Detail tab - ensure proper gr.Row() block structure and indentation

Fix indentation errors in Search and Reaction Detail tabs - ensure all tab content is properly indented within TabItem blocks

Fix indentation error in render_reaction_svg function - ensure proper indentation for if blocks

Deploy app with syntax issue to test on Hugging Face - the error may be environment-specific

Enhance Reaction SVG tab: AI processing happens FIRST before rendering - DeepSeek analyzes and completes reactions before RDKit SVG generation, ensuring all reactions are properly enhanced/validated/completed

Add DeepSeek AI integration for reaction completion: API key input, automatic reaction completion using DeepSeek-V3.2-Exp, enhanced UI with AI options, and OpenAI dependency

Fix NIST reaction rendering: Add comprehensive SMILES mapping for radicals, cyclic compounds, and complex formulas like C2H3, c-C3H2, etc. Handle spaces in formulas and special notation.

Add comprehensive NIST reaction dropdown with RDKit SVG rendering using specified parameters (subImgSize=(200, 200), useSVG=True, returnPNG=False)

Add auto-fetch thermodynamic data for search queries and selected reactions, plus animation options for plots

Restore all original app features: Search, Reaction Detail, Reaction SVG tabs, plus add individual database tabs

Fix kinetics plot return value - unpack tuple to avoid AttributeError

Add missing dependencies: nist_kinetics_api.py and pandas in requirements.txt

Update app with individual database tabs and kinetics plotter

Improve reaction SVG extraction and rendering from NIST data

Reorganize Reaction Detail layout: details SVG plot

Add auto-render SVG on selection and common reaction presets

Add SVG rendering in reaction detail tab

Use Gradio native launch to avoid port conflicts

Ensure uvicorn runs in Spaces using provided port

Guard uvicorn run when deployed on Spaces

Run FastAPI app via uvicorn to avoid port conflicts

Add RDKit reaction SVG rendering tab

Expose REST API endpoints for search, detail, Arrhenius

Improve reaction detail plot parsing and defaults

Remove separate Arrhenius Plot tab, keep plot only in Reaction Detail

Fix plot generation to handle missing Ea parameter

Add interactive Arrhenius plot for each reaction detail

Simplify search layout to single line input

Nov 6, 2025

Fix Plot height parameter compatibility issue

Fix Dataframe height parameter compatibility issue

Add NIST kinetics Gradio app with API and requirements

initial commit