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
Murcko scaffold
Crippen LogP
TPSA
Molecular weight
Charge

... and several others!