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Goal: There is currently a bug in the code when a concentration series including the untreated control group (conc = 0) is passed to tcplfit2_core and tcplhit2_core. One can use tcplfit2 fitting func…
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Add mc4 bidirectional.false.loss method to prevent bidirectional fitting and only fit data in negative analysis direction. Currently the mc4 bidirectional=false method requires data to plot in the pos…
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Currently there is no way to access the Python package documentation on the website due to a URL clash between the REST api docs and the Python api documentation. All URLs with `comptox.ai/api` are cu…
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Hi everyone,
I am currently facing issues with the `generateCompounds( ) `function. I am able to run both my own dataset, as well as the [tutorial dataset](https://rickhelmus.github.io/patRoon/arti…
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Current agg.percent.rep.spid.min1 method is mutating data to replace all rvals with an agg value at that cndx. The method needs to be updated to summarize and only select one value.
When there is …
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I've been able to get some good preliminary results for small molecules doing geometry optimization with QCEngine and charge assignment using RESP. Something I've noticed is QCEngine runs psi4 with 8…
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- [x] Reviewer comment for mc5_methods section:
I think more detail should be given for how hit calls are determined. It mentions that it is the "product" of three probabilities and lists the prob…
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Example: resp_max should be the maximum response in the positive or negative direction if bidirectional = TRUE and only the positive direction if bidirectional = FALSE
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I wonder where I can find the KEGG IDs in the downloadable files. I looked in the reference.csv file, but
```
0 ACToR
1 ArrayExpressAtlas
2 BKMS-react
3 BRENDA
4 BRENDALigand
5 BindingDB
6 …
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In b049114 we enabled support for remote databases, and added a number of sanity checks to make sure that (a.) the user passes good options either via a config file or via parameters, and (b.) a valid…