Would plan to intergrate this toolkit into rdkit like shape-it?

iwatobipen / align-it-ob3

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Would plan to intergrate this toolkit into rdkit like shape-it? #1

Closed ClinuxMDL closed 9 months ago

ClinuxMDL commented 2 years ago

Hi,

Thank you for your blogs about intrduction of shape-it and align-it. It would help me a lot. For ligand-based virtual screening, which one you prefer to use? Maybe the hybird score is a better strategy? I wonder know whether align-it is planning to be intergated into the rdkit like shape-it?

Best regards, YJ

iwatobipen commented 2 years ago

Hi YJ, Thanks for your comment. Sure it will be useful I think too. Because align-it is pharmacophore based and shape-it is shape based. Both methods are different but useful. I use both tools and it depends on situation. I would like to align-it to rdkit if I could have enough time. Thanks, Taka