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Hi all,
first thing first terrific work, lovely.
Now I do have a couple of question/suggestions
- When the reagents are defined [here](https://github.com/PatWalters/TS/blob/main/reagent.py) wou…
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Hi,
Starting from the SMILES c1(c(ccc(c1)N)C)O, and doing:
```
for T in ($seq 1 14);
do babel -p $T --gen3d --smi smi.txt --out mol2 ph-$T.mol2
done
```
yields a constant protonation across the wh…
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Should seek to a specified frame. Probably might want to make that `video_start_frame` input. And probably should work when outputting video also. At which point probably should also add `video_end_fr…
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```
Feature Description
we are computing a virtual GPS from the deadreckoning module. This is used to
compare against "real" GPS
What still needs to be decided?
The mechanism for selecting between G…
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**Describe the bug**
Trying to load a PDB of the new blockbuster drug semaglutide, a 31-residue polypeptide with two non-canonical residues, using the experimental `_additional_substructures` argumen…
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In a "Doc Search" for the string `SMILES`, I only get one hit for https://github.com/caseykneale/OpenSMILES.jl, ~~which is unregistered~~. It's great that it finds this package, but it misses the regi…
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In adding the Mastodon link in the footer I had to update the Font Awesome CSS and font files. I didn't notice that the old css had been edited to allow Hugo to automatically publish only the actually…
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**Describe the bug**
`mol.GetSubstructMatches` gets stuck using a pattern with a lot of fragments.
**To Reproduce**
```python
from rdkit.Chem import MolFromSmiles, AllChem
smiles = 'S=C(SSC(=S)…
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Some of them are just `inline` some others use a way to force inlining, but my understanding is that it's still not 100% guaranteed.
Also, due to things like:
```
JS_EXTERN void __JS_FreeValue(…
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Another feature from the FPV community that could be useful - notch filtering gyro measurements. (another suggestion from @korken89)
I just went perusing betaflight (I should probably do this more …