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I'm running the ToxCast DB in a MySQL database on a non-standard DB port. Currently, there is no input option to specify the port. However, you are using `DBI::dbConnect` to actually make the database…
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New endpoints to use in chemical information workflow to replace DSSTox ACTORWS webservices (https://actorws.epa.gov/actorws/chemIdentifier/v01/resolve.json and https://actorws.epa.gov/actorws/dsstox/…
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@brown-jason Do you mind if I change the name to "comptox-toxcast-invitrodb". Any existing links to this page will automatically redirect
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We're trying to get our CxSMILES compatible between ChemAxon and CDK, testing visually with CDK Depict. We've run into this - the top example works, but no others (of 27 we've tried) do. Below a selec…
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Update the following URL to point to the GitHub repository of
the package you wish to submit to _Bioconductor_
- Repository: https://github.com/yigbt/metaboliteIDmapping
Confirm the following b…
boll3 updated
3 years ago
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When working through the tutorial we get the following error when running
fList
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Hello everyone,
Recently I have tried HTTK to analyze some of my chemicals. While preforming calc_analytic_css, calc_css, calc_elimination_rate, calc_elimination_rate, parameterize_steadystate etc p…
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Hello there!
I am Jade Johnson, an M.S. student at San Diego State University, at this institution I am working in the Environmental Health laboratory. We are excited to use your tools to retrieve…
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Hi, in addition to #31 and #32 we can think about `*.msp`
as export format for the releases. @meier-rene has code
up the sleeve that exports MB records to some flavour of `*.msp` files.
Yours, St…
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I've updated my script for creating custom dose response curve files. There is still one filter that I can't figure out that I think would assure the plots match up with the plots on https://comptox.e…