-
```
What steps will reproduce the problem?
1. In the attached BNGL file, call generate_network() before simulate_nf().
What is the expected output? What do you see instead?
NFsim throws the following…
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Adding new API to input SMILES, InChI, upload geometry from the single page web interface, or from an Avogadro plugin.
cryos updated
5 years ago
-
Hello,
My team and I are interested in using your package to facilitate the generation of new molecules with potential to have a certain type of toxicity. In order to do that, we explored the ability…
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**Describe the bug**
Parameterizing a mixture of enantiomers, with stereochemistry defined in their SMILES strings, raises a `DuplicateUniqueMoleculeError` when creating a Topology object from an ope…
-
**Describe the bug**
When using the display function provided by module mols2grid, a grid-type widget is shown in the output cell with molecules structures. A search bar is provided where we can do p…
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_Run was proceeding fine, adding reactions, when suddenly during reaction generation:_
For reaction generation 7 processes are used.
libc++abi.dylib: terminating with uncaught exception of type st…
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The Materials Project software stack (including [atomate](https://github.com/hackingmaterials/atomate) for workflow generation, [fireworks](https://github.com/materialsproject/fireworks) for running w…
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## Environment Information
Open Babel version: 3.1.1
Operating system and version: Linux
## Expected Behavior
## Actual Behavior
## Steps to Reproduce
When I gen3D for 100…
-
Acid should heat organism.
Realism, in real life creating heat while reacting.
-
Kinetic Search for this species
```
multiplicity 2
1 O u0 p2 c0 {3,S} {5,S}
2 O u1 p2 c0 {3,S}
3 N u0 p1 c0 {1,S} {2,S} {4,S}
4 X u0 p0 c0 {3,S}
5 X u0 p0 c0 {1,S}
```
Error messages
```
r…