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@SimonBoothroyd : We're approaching a new release of OpenMM that would allow us to use the new [`openforcefields.generators.SystemGenerator`](https://github.com/openmm/openmmforcefields#automating-for…
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Add a mutation function which allows the user to specify a query molecule, which should match a single atom, and a replacement atom. The mutation function should substitute the atom matched by the que…
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**Describe the bug**
When performing a Maximum Common Substructure (MCS) calculation using RDKit's `rdFMCS.FindMCS` on two specific molecules, I observed excessive memory consumption that seems unrea…
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Hi,
Excuse me again, for the Fragment.Info column in report.csv, does the combination of fragment ion type and loss (e.g. y10-H2O^2/563.2714844) only include the listed types, because the output I ob…
HR-RH updated
10 months ago
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Hi,
First of all, thanks for making STARSolo.
Is there any way to get HDF5 as output from STARSolo pipeline after mapping/counting 10x droplet data?
Or any other way to get each individual tran…
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**Ketcher version** [e.g. v2.4.2].
- Indigo Toolkit Version 1.18.0-dev.4.0-g085ab345f-x86_64-linux-gnu-11.2.1
- Ketcher Version 2.17.0-rc.2 Build at 2024-01-03; 17:17:22
- Chrome Version 120.0.…
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We're often using `toolkit.Molecule` but as this is meant to only hold a single covalently connected entity, and our definition of Component is looser than this, we should probably use Topology to pas…
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The current approach, wherein we identify molecules in our Topology by using a graph to match reference molecules onto the Topology, results in slightly odd behavior in the case of symmetric molecules…
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I was looking at the description for seqFish and saw a red underline under targetting.
"A fluorescence in-situ hybridization assay that involves ultra-resolution imaging of cell activity by targett…
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## [H5P Content Types](https://h5p.org/content-types-and-applications)
### Layout (10/52)
- [ ] [Accordion](https://h5p.org/accordion) -> `webwriter-slides`
- [ ] [Collage](https://h5p.org/collag…