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MolecularAI / aizynthfinder

A tool for retrosynthetic planning
https://molecularai.github.io/aizynthfinder/
MIT License
583 stars 134 forks source link

Acceleration on AiZynthFinder #166

Open XYxiyang opened 6 days ago

XYxiyang commented 6 days ago

Thanks for sharing this promising work! I'm currently applying AiZynthFinder to many molecules(~120K), but the speed is quite slow(~30s for single molecule, is that appropriate?). Can I boost this process by using GPUs? Or how can I boost the process?

SGenheden commented 4 days ago

Hello,

30s per compound is about what we see as well. That is roughly the best you can get with the default settings. GPUs will not improve the performance. We typically just spread the compounds over a number of CPU - and with this process we can do retrosynthesis for ~100K molecules in a day or so.