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Hello!
When I predict kcat of some E.coli reactions, it says my SMILES are out of the range of atoms like this.
For example, CC1(CC(=O)O)C2=Cc3[nH]c(c(CCC(=O)O)c3CC(=O)O)Cc3[nH]c(c(CC(=O)O)c…
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## ❓ Questions & Help
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Opened issue to list here other Python libraries to be checked.
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- [ ] I believe this to be a bug with Open Babel
- [x] This is a feature request
## Environment Information
Open Babel version: 2.4.1
Operating system and version: macOS High Sierra 10.13.4
Pro…
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On my work computer on Windows 10, `./sirius --help` (or any other way to start SIRIUS, such as the GUI) takes several minutes (>6 min, see log below).
On my (much less powerful) home computer on Win…
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For example, what are matrix aggregating methods and can you give a description for each one more elaborately?
Is this similar to chemical fingerprints or not at all?
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Thanks for making this nice tool for the community.
I got problems with computing the e3fp fingerprints for diatomic molecules, such as H2, O2 and CO. Here is the corresponding error information
…
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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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Hi Nan,
How are you training the models here ? Do you have code or scripts for that ? What database are you using for data (CHEMBL) ?
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Hello professor, I’m doing EDA and calculation of molecular descriptors of the betalactamase dataset. I replaced duplicated values by the mean of them as you suggested, and filtered only molecules tha…