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Hello rcdk,
I am querying the CDK chemical properties using smiles generated using the CSI:FingerID module of Sirius. For some reason, I get "0" for number of aromatic atoms and bonds for every met…
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This would be a late-term addition. This only works with MIEs that have a particular definition of the MIE (receptor-based, or another defined molecular interaction)
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Hi. I enjoyed this paper, but I have some concerns about the source data. It appears for the ESOL data that you used the same data as is in the Grover github repo. If you compare it to the original De…
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http://onlinelibrary.wiley.com/doi/10.1002/minf.201600118/full
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Hi there,
Running the `RecurringQSAR-example.ipynb`, there is an import statement:
`import data_preprocessing as dp`
that fails because this module is not available.
In fact., this …
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https://pubs.acs.org/doi/10.1021/ci700157b
https://onlinelibrary.wiley.com/doi/epdf/10.1002/qsar.200390007
the most prominent use I know https://www.science.org/doi/10.1126/science.aat8603
so…
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Dear developers,
I am trying to install Uni-Mol tools on WSL from the source using command `python setup.py install`. But it always fails with the following message:
>Searching for [numpy>=1.25.0]
…
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24th Sept 2024: chair: UCL, minute taker: ErasmusMC
Will be 8 a.m. UK/5 PM Sydney - [timezones](https://www.timeanddate.com/worldclock/meetingdetails.html?year=2024&month=9&day=24&hour=7&min=0&sec=0&…
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python does not see LQTAgridPy
cannot import LQTAgridPy after installing from pip.
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**Is your feature request related to a problem? Please describe.**
I am doing Markov modelling for SAR/QSAR analysis of chemical compounds and would need sorted markov matrices.
I suggest to sort…