Hypersphere

Eric, Thank you for your reply. I think that incorporation of complex numbers could be patterned after the implementation in the GUM Tree Calculator from the New Zealand Measurements Standards...

Yes, this is correct. GTC is a Windows program, although it runs in Linux by using Wine. An alternative is the "Measurements" package in Julia: https://github.com/JuliaPhysics/Measurements.jl Here is an example...

Please find attached an excerpt from the GTC documentation on complex numbers. I hope this is helpful. [GTC_Complex_Numbers.txt](https://github.com/lebigot/uncertainties/files/2023422/GTC_Complex_Numbers.txt)

Finally, I was able to track down the source of the "complex_name" error. I have been using LibreOffice Calc for Linux to create my CSV files. When I opened my...

When I use RDKit to convert ligand 3D SDF files to SMILES strings with preservation of stereochemical information, I can at least get most compounds not to be rejected by...

Thanks for your response. Is it possible to designate a specific GPU? I have 2 x Nvidia A6000, and I would like to specify the visible device 1 rather than...

Thanks! On Wed, Dec 18, 2024 at 12:12 PM Jeremy Wohlwend ***@***.***> wrote: > You can just do CUDA_VISIBLE_DEVICES=1 boltz predict ... > > — > Reply to this email...

Thanks. On Mon, Jun 9, 2025 at 5:52 PM Ben Webb ***@***.***> wrote: > *benmwebb* left a comment (jwohlwend/boltz#312) > > > See also ihmwg/python-ihm#167 > and > ihmwg/python-modelcif#50 >...

I agree that the way affinity is described is confusing. I am accustomed to expressing affinity as pIC50 = -log(IC50). Alternatively, affinity can be expressed as a dissociation constant, Kd,...

Is it valid to convert a pIC50 value to a "binding energy" or apparent "free energy of binding"? The conversion that is more typically seen is converting Kd to ΔG....