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Suggested by James Pino:
Something like a units.Model.to_molecules(vol=...) converter that can take a model in concentration units and quickly yield its molecular counts. This would be useful for…
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The current app misses the possibility of treating properly Molecules and tricks have to be used in this case: the user has to override defaults and reduce k-point mesh accuracy to have only 1 k-point…
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Currently It is not possible to serialize molecules loaded from SMARTS. It would be good if the feature was present, since serialization works for SMILES as well.
This peace of code here, SMARTS ex…
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hello:
I want to know this code in unimol_tools molecule property prediction `from unimol_tools import MolTrain, MolPredict
clf = MolTrain(task='classification',
data_type='mo…
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Is it necessary for small molecules to undergo conformer generation?
When utilizing the SDF structure of a small molecule, I believe that conformer generation may not be required.
Additionally, co…
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### Bug Description
I'm trying to create a rmgpy.molecule.Molecule() using smiles
```
rmgpy.molecule.Molecule(smiles='O=C=[X]')
```
But it fails from an RDKit error:
```
-----------------…
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Could you provide some examples for molecule forward and retrosynthesis prediction?
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Test coverage has some gaps, and at least one bug has been hidden by it (#235)
**electrostatics.jl**
- [ ] [`*(a::Float64, ews::GGEwaldSum)`](../blob/master/src/electrostatics.jl#L31)
**energ…
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Componentes de tipo molecula para uso en formularios
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Dear developers,
I tried to calculate charge distribution of positively charged molecules using espaloma charge v 0.0.8 from pip distribution, but the resulting partial atomic charges always sum to …