Education & Research

DeepMedChem

by Deep MedChem

Overview

Search public make-on-demand chemical spaces, such as Enamine REAL, for purchasable molecules similar to a structure you supply as SMILES. Choose fingerprint (Morgan/Tanimoto), 3D shape or electrostatic (ESP) similarity. Results appear as an interactive structure grid with scores, list prices and a CSV export. Searches run one SMILES against one database and return up to 20 hits. Guest access needs no account. Scores describe structural similarity, not biological activity or safety, and results are a bounded shortlist rather than every match.

Tools

catalog

ChatGPT

Discover database IDs, live sizes/pricing, supported capabilities and guest limits. Call before searching. Check capabilities before promising constrained searches, property calculations, structure images, exports or exhaustive results. CSV export is available for returned hits via their results grid or links.csv; SDF and bulk database exports are not available through these tools.

render_results

ChatGPT

Show an earlier search result again as an interactive molecule grid. similarity_search already renders its own grid; use this only to bring a previous result back. Renders the exact structures, scores and prices that search returned. Never retype molecules: pass its result_id.

similarity_search

ChatGPT

Find up to 20 similar purchasable molecules in one catalog database. Provide a single SMILES. Morgan uses fingerprints; shape and esp compare shape or electrostatic similarity. Results include SMILES, product IDs and scores, and render as an interactive structure grid in hosts that support MCP Apps. This is a bounded shortlist, not exhaustive enumeration or globally cheapest hits. Scores are relative to query_smiles and ranked highest first, never lowest first. Does not apply substructure, molecular-weight, logP or price filters. Do not use it as a substitute for a constrained search without explaining the limitation. No login required; shared guest capacity may return a retryable busy error. This tool can start a new search, consume search capacity, and create a saved CHEESE job containing the query and results. Repeated calls may create additional jobs. Use render_results to redisplay an earlier result without searching again, and use the exact returned links.cheese URL to open the saved job.

Capabilities

WritesInteractive

Example Prompts

Click any prompt to copy it.

Links

Documentation ↗Privacy Policy ↗

App Stats

Tools

Prompts

ChatGPT

Platforms