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Feature content (excepting Feature2 content) has a specific contribution/affiliation mark-up style that can accommodate a `` for one or more of the authors and permits a sentence style rendering of th…
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| Description | Sirius | Library Search |
|---|---|---|
| MSV000083825 | [Sirius](https://gnps.ucsd.edu/ProteoSAFe/status.jsp?task=6b136820eab24f5fa28e784bee8fed39) | [Library Search](https:/…
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If molecular orbital populations are calculated, dynamics fails with a diagonalization error:
Failure in diagonalisation routine ZHEEVR, unable to complete Cholesky factorization
Conditions when t…
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defect description:- some of the photos are not clearly visible
steps to reproduce:-Molecular Interactions Lab->List of experiments->Experiment 8- Many-body forces in a polyatomic molecule->theory…
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**Description**
Thought the pages are responsive, the images aren't.
**Expected Behaviour**
The images shrink/unshrink to fit into the page of any size.
**Actual Behaviour**
The images presen…
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(with the guidance of @ktbolt; this depends on [Autodesk/molecular-simulation-tools#242](https://zube.io/autodesk/molecular-design-applications/c/408) )
Allow user to:
1. Pause the simulation
…
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Dear cdkr developer,
I got the following error when I tried to calculate molecular descriptors using "eval.desc" function.
> Error in .jcall(dval, "Ljava/lang/Exception;", "getException") :
>…
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The following simulates a portion of code for a molecular dynamics application (which calculates a certain coefficient).
```cpp
#include
double foo(double off, double cut) {
return (off + c…
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None of the AE2 recipes require any research (with exception of the molecular assembler that requires automatic genius), meaning that you can make an entire ME system without ever having to do the res…
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https://arxiv.org/abs/1703.07076
> Simplified Molecular Input Line Entry System (SMILES) is a single line text representation of a unique molecule. One molecule can however have multiple SMILES str…