MolecularAI / aizynthfinder

A tool for retrosynthetic planning
https://molecularai.github.io/aizynthfinder/
MIT License
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how to add stock molecules? #124

Closed hongxianglics closed 11 months ago

hongxianglics commented 1 year ago

Hi,

I have installed the aizynthfinder and I noticed you are using zincas the stock database. I am trying to add the emoleculesdatabse into the stock as well. I have the emoleculesdatabase as a jsonfile and I added it directly in the config.yml, however, only the first molecule in the json file was loaded. So I am writting to ask that is this the right way to add the stock database, and if not, how can I do that? Thanks very much for your help!

Best, Hongxiang

SGenheden commented 1 year ago

There are some instructions in the documentation on how to create new stock files: https://molecularai.github.io/aizynthfinder/stocks.html

SGenheden commented 11 months ago

Closing due to inactivity