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The current implementation of PartialCharge Descriptor in rdkit, forces `min charge = -500`, but this is not equivalent to ensuring that the partial charges are within a `[-500, 500]` range.
https…
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## Environment Information
Open Babel version: 3.1.1
Operating system and version: MacOS Ventura 13.6
## Expected Behavior
As per `obabel -Hcml`
"In the absence of hydrogenCount and any exp…
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**Summary**
Since in dpmd v2.0.0, tensor like dipole is supported, I am wondering if tensor data prep is under the way.
**Detailed Description**
I am conducting ab initio calculations based o…
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**Is your feature request related to a problem? Please describe.**
`Molecule.__hash__` uses (non-mapped) SMILES, which can cause hash collisions when otherwise identical molecules use different a…
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In the simple and average excluded volume models, the atomic electron charges are rescaled through a call to use_effective_charge. However, seeing as only these two models depend on this, this functio…
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Many users hope to have this feature.
How to set up the charges:
* Fixed charges?
* let the user to specify?
* let SNES to optimize?
* Dynamic charges?
* a separate NN is needed
*…
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Hi, I have some questions about RegioML
1. When there is no probability on a site in molecule, does that mean LGBM model cannot predict a probability
Why can't it predict the probability?
2…
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**Describe the bug**
For a `structure` with decorated atomic charges, I would expect `LammpsData.from_structure(structure, atom_style='charge')` to read the atom charges from the `structure`. Howev…
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Faunus do – beside running MC simulations – also analysis of data. It would be beneficial to perform the same analysis on an existing trajectory without actually running the simulation. It shall be co…
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Hi,
MBIS calculation fails for iodine containing molecules with DZVP basis set using `psi4 1.4.1` and `psi4 1.6.1`. Here is a minimal reproducible example:
```
molecule dummyol {
0 1
C …