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**TL;DR**: the `seed` argument of `system.thermostat.set_lb()` doesn't actually set the random number generator (RNG) seed of the LB particle coupling code. Instead, it sets the lag time in the RNG se…
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### Introduction
Hi everyone! My name is Peter van den Berg. I am a PhD student in the SEE group, specializing in hybrid solid-state electrolytes. I like playing basketball and playing (video/b…
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Hi @kuelumbus, we found a few edge cases where idempotence of the canonical transformation fails.
Applying canonical transformation on a canonical smiles should yield the same smiles string.
## 1
…
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In PDB 6C94 there are bonds to the FE in the HEM residue from other residues (e.g. V16 and C448). There are CONECT records for these in the PDB file, but they are not present in the MMTF bond_atom_li…
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Please replace ``null`` in the following template with quoted values (e.g. ``"Name": "TopoStats",``). Do so only where applicable (e.g. not every software has a Homepage).
```json
{
"Name": Tra…
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Hi, I'm wondering if it is possible to change the default element symbol (Oxygen) used for cartoon nucleic acid polymers when coloring using ```Element Symbol``` theme. Changing it to Carbon would all…
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In [`b9bbd23`](https://github.com/rpharaniya/websites-uptime-monitor/commit/b9bbd232d155c4d71f9d6582d5fa024bb12d9fc9
), Silico Rubber Polymers (https://silicorubberpolymers.com/) was **down**:
- HTTP …
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```
from canonicalize_psmiles.canonicalize import canonicalize
from rdkit import Chem
from rdkit.Chem import AllChem, Draw
import matplotlib.pyplot as plt
def DrawSMILES(smiles):
molecule …
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_**Goal**: Add a preservation to described embedded specimens
_**Proposed Value**: resin-embedded
_**Proposed Definition**:
https://github.com/ArctosDB/arctos/issues/6480#issueco…