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When downloading a `BasicResultCollection` using `BasicResultCollection.from_server()`, it crashes if it encounters an entry that is missing a CMILES, with the error:
```
Traceback (most recent ca…
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I propose to develop a tool for the assignment of scalar couplings.
### Why do we need assigned couplings ?
Coupling constants without assignment provide fragments of the coupling network (left …
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**In broad terms, what are you trying to do?**
We have been testing using the new non-equilibrium cycling protocol on alchemiscale and have run the tyk2 system with network key `AlchemicalNetwork-f1e…
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### Submitter Name
Kyle Moad/Rachel Karchin
### Submitter Affiliation
Johns Hopkins
### Submitter Github Handle
kmoad/RachelKarchin
### Additional Submitter Details
We are the PI …
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We need to settle how to handle non-ThermoML datasets within the `PropertyCalculator` framework, most immediately for calculation of equilibrium expectation values of other properties.
As noted here …
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Should be solvable with just the EBI platform.
egonw updated
5 years ago
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Description: I propose adding a new function molecular_weight() to the BioSequences package that calculates the average or monoisotopic molecular weight of a protein or nucleic acid sequence. The func…
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When trying to read this file (and other similar ones), I get:
```julia
julia> read("vmd.pdb", BioStructures.PDB)
ERROR: Two copies of the same atom have the same alternative location ID. Existin…
lmiq updated
5 months ago
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## 3/4/24 Meeting Recap
After the first meeting it was decided that we should meet bi-weekly, allowing for more time for me and Herman to take on the challenge assigned that week. The main goals of th…
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# Feature request
## Description
SecureDrop uses [Ansible](https://docs.ansible.com/ansible/latest/index.html) for first-run provisioning during install time, and also for applying major configu…