MolecularAI / aizynthfinder

A tool for retrosynthetic planning
https://molecularai.github.io/aizynthfinder/
MIT License
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error when using CLI for molecules from file #114

Closed hongxianglics closed 1 year ago

hongxianglics commented 1 year ago

Hi,

I am interested in your tool and try to use the command to calculate molecules from file. I used aizynthcli --config config.yml --smiles molecules.txt in which molecules.txt is the file contains my molecule smiles. But I got the error below

AIZ fail

and my molecules.txt is very simple with only one sample molecule from your document.

molecule

Could you please help me look at this?

Thanks!

SGenheden commented 1 year ago

If you have the double quotes in the input file, that is an error. Each line should just have one, plain SMILES string

hongxianglics commented 1 year ago

Got it! Thanks!