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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?

iwatobipen opened this issue · comments

commented

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,

commented

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: #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

commented

Hi Christian,

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

commented

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