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**Describe the bug**
The following molecule should have the 22-23 double bond in trans configuration, however all sampling methods `ETKDG`, `ETKDGv2` and `ETKDGv3` produce conformers with both correc…
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### Summary
All Ersilia models have associated metadata which users often find useful to view quickly while working with these models. At present this can be achieved in a couple of different ways,…
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Hello!
I have been trying out NanoCLUST for 16S analysis of a few of my data and it has been wonderful so far.
But, a few datasets always abort during read_correction.
Even though I have 47 GB …
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Is it possible to convert several molecules in xyz format that are in the same file to an sdf output?
For the moment, It works for me but only with single molecule per file.
stnrl updated
2 years ago
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This issue contains monthly updates to an automatically ranked list of PubMed papers as candidates for curation in the Bioregistry. Papers may be relevant in at least three ways:
(1) as a new prefix…
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Getting this error on argo, which I haven't seen before:
```
[Mon Jul 29 07:45:35 2024]
rule calculate_outcomes:
input: /Genomics/skinniderlab/food-clm/clm/database=FooDB-representation=ecfp…
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The paper claims a validity very close to 1 (and in fragment constrained generation exactly 1 on average). Was this calculation done by looking at the validity of generated molecules, or how many mole…
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Dear authors,
I have a question about ADCP evaluation. In my opinion, you use ADCP for re-docking after the generation of the peptide. I think that we have to evaluate the conformation of generated p…
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Thank you for a beautiful piece of work that is certain to have a long lasting impact on this nascent field! I look forward to carefully examining it and expect to find many applications for your meth…
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Discovered in https://github.com/phetsims/chipper/issues/1033. Equation.js has this function:
```js
hasBigMolecule() {
this.reactants.forEach( reactant => {
if ( reactant.molecule.i…