README.md

metadata

title: Chemical string format converter
emoji: ⚗️
colorFrom: blue
colorTo: green
sdk: gradio
sdk_version: 5.0.2
app_file: app.py
pinned: false
short_description: Trivial batch interconversion of 1D chemical formats.

Chemical string format converter

Trivial batch interconversion of 1D chemical formats.

Frontend for schemist to allow interconversion from:

• SMILES
• SELFIES
• Amino acid sequences
• HELM

to...

• Strucure image
• SMILES
• SELFIES
• InChI
• InChIKey
• Name
• cLogP
• TPSA
• molecular weight
• charge

... and several others!