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Chemistry Code

Useful MWEs, functions and code snippets for chemistry.

JSME

Web app for drawing molecules with jsme, including a version using RDKit-JS to calculate descriptors for the molecule.

Streamlit

Web app for drawing molecules using streamlit_ketcher, showing smiles as the molecule is drawn.

APIs

A couple of barebones APIs using flask/fast API to calculate rdkit and mordred descriptors and morgan fingerprints.

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