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Holle! Thank you for sharing such a great model! Is there an option in the Reinvent method to input a seed SMILES string and generate SMILES strings that have an ECFP similarity of 0.9 or higher with the input string? I would appreciate it if you could reply. have a good day. |
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Hi, welcome to the REINVENT community and many thanks for your interest in the software! Your option is to use the Mol2Mol prior with the highest similarity and then filter lower similarities out. I do not recall what the fingerprint was for that prior but is documented in one of our papers. It is a bit unusual though to require a similarity that high. Maybe Libinvent would be anm option? Many thanks, |
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Thank you very much for your response. Yes, you are absolutely right. Upon further reviewing the paper, I have understood that it is indeed possible using the mol2mol method. Thank you once again for your assistance. Wishing you a wonderful day! Sincerely, |
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Hi,
welcome to the REINVENT community and many thanks for your interest in the software!
Your option is to use the Mol2Mol prior with the highest similarity and then filter lower similarities out. I do not recall what the fingerprint was for that prior but is documented in one of our papers. It is a bit unusual though to require a similarity that high. Maybe Libinvent would be anm option?
Many thanks,
Hannes.