ask for a tutorial for the scaffold-hopping and R-groups replacement #19
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Would it be possible to provide a tutorial on scaffold-hopping for specific scaffold motif of a compound, and R-groups replacement for scaffold modification/decoration by using REINVENT4? Many many thanks, best, |
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Replies: 2 comments 2 replies
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Hi again, we are planning to release a set of notebooks but, frankely, haven't found the time yet. Currently, we only provide sample config files. Cheers, |
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Hello Hannes, could I ask when would the notebooks be released? Thanks. |
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Hello, many thanks for your interest in REINVENT and welcome to the community! I have had only recently time to look into this and so far only managed to start with a first demo. We will release notebooks as they are ready. Many thanks, |
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The new release 4.3 now contains 2 notebooks which I hope will help to get started. |
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Hi again,
we are planning to release a set of notebooks but, frankely, haven't found the time yet. Currently, we only provide sample config files.
Cheers,
Hannes.