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On Pharo 11, I use the `MCVersionLoaderStarted` and `MCVersionLoaderStopped` announcers to trigger code generation in my project (https://github.com/OpenSmock/Molecule). I'm searching for equivalents …
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**Describe the bug**
The newer version of `openeye-toolkits` fails to assign partial charges where the previous version did so successfully. The core of the attached Python script is
```python
fr…
ntBre updated
1 month ago
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This is mostly to make the terms more generic by decoupling MS methods from any specific molecule type and by decoupling mudpit from any specific chromatography and/or any specific MS/MS technology. P…
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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
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The following SMILES strings represent 16-membered rings, each containing two E-configured double bonds:
1.) O=C(O[C@@H](C)C(/C=C/1)=O)/C=C/[C@@H](O)[C@H](C)OC(C[C@H](C)OC1=O)=O
2.) O=C(O[C@@H](C)…
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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…
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When trying to read in proteins into openmm, I often encounter errors related to the N-terminal residue, which is captured in a minimal test case here. Here I am trying to read in a PDB of the tripept…
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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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It's a good job, but I got pre_lig_pos NAN when I used the pretrained ckpt to sampling ligands. Could you please check the sampling code?
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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…