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When I import my data - either by `import_data_parse` or by constructing R object and using `import_data` I get a couple of warning (here from `import_data`):
```
Warning messages:
1: In obtain_p…
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Heyo!
On the previous implementation of GoMartini, there was a way to obtain a non-production `.itp` file that contained the Go bonds as harmonic bonds that could be used for visualization. This fun…
Lp0lp updated
1 month ago
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Hello,
mdtraj's image_molecules was failing for some of our systems, and I could trace the source of the bug to `make_whole` in [image_molecules.pxi](https://github.com/mdtraj/mdtraj/blob/fd80ab1c1…
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Hello everyone, I currently use hledger to track my finances, I normally do Strick checks to my files once every month to make sure that everything is ok. With the release of 1.40 I notice that **chec…
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Hi,
We have a process currently where we read in a reaction SMILES, generate a RXN block / file and read it back into RDKit, and want to export it back as reaction SMILES.
The issue is: if the r…
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The work is incredibly constructive, particularly for RFdiffusion, which traditionally struggles to produce stable short peptides in the range of 10 to 30 amino acids.
Despite this, after a week of …
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Implement dynamic bonds based on a distance criterion between two groups (which may either have no overlap or may be 100% identical).
The basic idea is to split this into roughly 3 steps:
1. Fin…
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Add support for creating an account bond and for seizing that account bond if a transaction is included that cannot pay fees.
Read more here: https://hackmd.io/@patrickogrady/rys8mdl5p
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In the 2 following paths `../` is short for `/chains//blocks//context/contracts//`
- Added RPC `GET ../spendable` which is identical to `GET ../balance`
- Added RPC `GET ../spendable_and_frozen_bo…
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## Environment Information
Open Babel version:3.1.1
Operating system and version: 5.15.0-121-generic Ubuntu
I have compiled
## Expected Behavior
The problem is related to the option "-ag" in…