Search Results Table - Githubissues

moleculemaker / chemscraper-frontend

MIT License

1 stars 0 forks source link

Search Results Table #24

Closed yashdeep97 closed 2 months ago

yashdeep97 commented 1 year ago

By SMILES string text input

Status: doable with RDKit for fingerprint searching now. RIT to share existing code.

By substructure- upload CDXML & draw in browser

Status: looking into off-the-shelf solutions for converting CDXML to SMILES, as well as plug-in’s for drawing substructures directly in browser. There might be a single tool that supports drawing, upload of SMILES, and upload of CDXML all in one. Matt & Blake to followup on this offline.