dangthatsright

PLIP with multiple ligand sdf for a single pdb

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Hi I was wondering if there was an easy and fast way to do interactions for multiple ligands in an sdf with one pdb. This would be in the context...

Opening a new file within an existing session on VSCode through ssh.

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I'm having trouble opening up another structure within an already running session in VSCode. I am ssh-ed to a cloud instance where I have VSCode and Protein Viewer running. When...

correct the chunk size by adding header size

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## What does this PR do? Fixes #393 ## PR review Anyone in the community is free to review the PR once the tests have passed. If we didn't discuss...

Writing / Reading Bug involving writer `chunk_bytes` information

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## 🐛 Bug When writing chunks, `chunk_bytes` is calculated via https://github.com/Lightning-AI/litdata/blob/b9aa903bd9c98cd96ee989394fdaa1a38f8036f0/src/litdata/streaming/writer.py#L237 but the actual data size is more since data contains additional (potentially large) metadata info in the beginning When...

ringMatchesRingOnly, completeRingsOnly = True gives unexpected behavior in FindMCS

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**Describe the bug** There should be a line like `p.AtomCompareParameters.CompleteRingsOnly = CompleteRingsOnly` after this line https://github.com/rdkit/rdkit/blob/8c6a2902dd1a6a882e5170f54c1c617204ac349b/Code/GraphMol/FMCS/Wrap/rdFMCS.cpp#L579 This was from passing `ringMatchesRingOnly=True, completeRingsOnly=True` to `FindMCS` only to realize that it matched...