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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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I am working with Bayesian Optimization. Before using it to guide the selection process of my real-world wet-lab chemical experiments where I'll have much more flexibility, I want to evaluate its effe…
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This issue contains the lists of small molecules developed by Konstantin at UNC using generative modelling, along with PowerPoint slides of the methods used to generate the list. By trying several dif…
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Hi,
Say I have a set of 10,000 atoms, each one with a fingerprint 1000 continuous (normalised) scalar values to describe them. Can I use this software to generate 10,000 scalar values, one for each…
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When performing a substructure search with small substructures (e.g. just a pyridine) ring a 504 error is returned EVEN IF a maximum number of hits of only 10, for example, is specified. Here is an ex…
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Hello:
I want to use Lotus to reconstruct evolution of natural products on phylogenetic trees. I began entering some references and taxon:compound pairs that are not in Lotus (or Wikidata) and found …
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`pymatgen`'s structure matcher is relatively slow. It might make sense to "pre-screen" (or at least give the option to do so) based on some cheaper heuristic.
If you consider identity to be a matc…
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**Needed Scripts:** Write a script that converts mappings into RDF
@nicolevasilevsky -- thank you for meeting with me a few weeks ago and confirming our approach looks reasonable. I am just docum…
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http://doi.org/10.1002/minf.201600045 (_edited with link_)
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Today's monthly SARS-CoV-2 Helicase FBDD progress meeting will be taking place on Zoom. See link below to join. The video recording of today's meeting will be uploaded here shortly thereafter.
Joi…