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We are getting a lot of "duplicate label" issues when building the docs.
Took me far too long to debug, but it turns out that the issue is that we have parts of the docs that appear twice under two…
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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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Hi everyone,
I've been messing around with [smirnoff99frosst-1.1.0.offxml](https://github.com/openforcefield/smirnoff99Frosst/blob/master/smirnoff99frosst/offxml/smirnoff99Frosst-1.1.0.offxml). It'…
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- Add classification categories for ligand interactions
- Annotate intersubunit hydrogen bonds.
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**Describe the bug**
I am analyzing a set of kinases bound to ligand `STU`, as provided by KLIFS. In kinases, the hinge region is usually interacting with the ligand with hydrogen bonds. KLIFS repo…
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@johnmay, is there anything that you think that can be done on the choice of bonds to use the wedge for on the bridgehead carbons for these two SMILES:
```
Cl[C@@]12C(=C([C@@]([C@@H]3COS(OC[C@@H]3…
egonw updated
9 months ago
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It would be great if the documentation contained the details that were necessary to parse structures with special bond types -> the adaptations that were made according the complexes (hydrogen bonds, …
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Hi,
I'm struggling to find a way with the `ampal` module to get all H-bonds (Sidechain-Sidechain, Sidechain-Mainchain, etc) and Knobs into Holes, given a PDB.
With previous `isambard` versions I…
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I have a question about the geometric definition criteria definition for hydrogen bonds（∠AHD < 70°）
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``datasets`` include contour plots for analyzing backbone dihedral angles and hydrogen bonds.
``data_formats`` includes objects for storing data, reading and writing data.