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Add sub-molecule search based on SMILES #46

Open viandrea opened 2 years ago

viandrea commented 2 years ago

Beta Feature and MVP approach

Search parameter is a "smile"

Draw chemical in MolView and generate a sub-structure file. Use the files from MolView to search for the smile/molecule that has this smile/Sub-structure.

The search goes over sides in "MolView" Sub Structured files that have been generated in MolView and are uploaded to Cobalt experiments. The search algorithm is in a python library that allows substructure search -> RDKIT

RDKI Docs https://www.rdkit.org/docs/index.html

User Flow in MIRO https://miro.com/app/board/o9J_khBZGNE=/?moveToWidget=3074457367704978289&cot=14

viandrea commented 2 years ago

Advanced Search in MolView image

viandrea commented 2 years ago

PubChem Substructure Search

image

viandrea commented 2 years ago

Open Points:

  1. Where to host the RDKIT service?
  2. How can a full search of all smiles on the Cobalt Data Base be executed?