Show and Tell: Are the Starting Materials for Synthesizing Your Target Molecules Commercially Available? #6079
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bertiewooster
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Show and tell
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Nice! How do you use the pubchem API to search for commercially available compounds? |
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By the way, is there a way to label the species in a reaction drawing, similar to how you can supply |
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Given target molecules and reactions to synthesize them, determine whether the starting materials are commercially available using PubChem’s API, and thus whether the target is synthetically accessible.
The code uses:
RDKit’s ChemicalReaction class to reverse a reaction from target to starting materials. Here's an example forward (Pictet-Spengler) and then reverse reaction:
the free PubChem APIs to determine whether those starting materials are commercially available. PubChem gathers availability from multiple vendors, so we can call just one API source rather than calling dozens of suppliers.
Python’s asyncio library to speed getting API results back by making the API calls concurrently.
Semaphore to limit the number of concurrent API calls.
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