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Hello, your friendly neighborhood computational chemist here!
I'd like to be able to perform vector searches over binary / boolean fields (in this case, molecular fingerprints e.g., https://chemicb…
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Hi super work! Congratulations for establishing a new state of the art.
You checked in pre-trained scoring functions like data/jnk3/jnk3.pkl. It looks like they are RandomForestClassifiers, even th…
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http://doi.org/10.1021/acs.jproteome.6b00618 (http://pubs.acs.org/doi/abs/10.1021/acs.jproteome.6b00618)
> Identifying interactions between known drugs and targets is a major challenge in drug repo…
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Hi automl-hackers,
I feel this package could do some significant progress
on the regression front.
I can send you some chemistry-related datasets from the real-world, if you are interested.
…
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I have a USB DOM connected to the internal USB header on my APU4d4, a 4TB seagate HDD connected to the internal SATA port and another 4TB seagate HDD connected to the mSATA pcie port through a SATA to…
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General question: does the package provide functionality to calculate Extended Connectivity Fingerprints?
Thank you
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## Backgrounds
The descriptors mentioned in #1 are very rudimentary and general, though useful. To achieve a better performance, descriptors specialized in (or related to) CNS drugs are required.
…
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There are reports of shutdowns in some mobile ISPs in Iran since about 2022-09-21 16:00 UTC ([20:30 Tehran IRDT](https://www.timeanddate.com/worldclock/converter.html?iso=20220921T160000&p1=246&p2=144…
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Section 4.1 contains the following language: https://github.com/w3c/openscreenprotocol/blob/5488c7b7cce9c9c64ba97348a8deb0c6c50eb9bb/index.bs#L343-L345
This may be incompatible with the definition …
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Forgive me for opening a new topic regarding this issue, however I think it is worth of a topic of its own. At the beginning, findings of @alirezaac in this topic https://github.com/net4people/bbs/iss…