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rdkit / mmpdb

A package to identify matched molecular pairs and use them to predict property changes.
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How to get environment smiles? #33

Closed iwatobipen closed 2 years ago

iwatobipen commented 2 years ago

Dear, Thanks for developing the nice tool. And I would like to know how to get environment smiles. When mmpdb is created, there is the environment_fingerprint table which has id and env_fp. I would like to get smiles which is corresponding to each fingerprint. Any advice or suggestions are greatly appreciated. Thanks,

KramerChristian commented 2 years ago

Hi Taka,

there is currently no direct support for this. But you can use a workaround to get some environment smiles as discussed in this issue: https://github.com/rdkit/mmpdb/issues/26.

It is also one of the issues that Andrew wanted to tackle with a crowdfunded mmpdb developmetn initiative, as described here: http://mmpdb.dalkescientific.com/goals.html#goal2 Not sure whether this initiative is still alive though.

I hope this helps. Bests, Christian

iwatobipen commented 2 years ago

Hi Christian,

Thanks for your prompt reply it's really helpful information. I'll try it. Thanks again ;) Best, Taka

KramerChristian commented 2 years ago

I will close the issue. We can reopen it if any other questions related to this come up.