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Molecule [mobley_3323117](https://github.com/MobleyLab/FreeSolv/blob/master/database.txt#L209) ([sulfolane](https://en.wikipedia.org/wiki/Sulfolane)) is written with the non-standard SMILES `C1CC[S+2]…
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**Is your feature request related to a problem? Please describe.**
There's no (public) method for deleting conformers. `Molecule.generate_conformers` will overwrite conformers, but in some other …
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I am trying to use `CSD_mp_extract.py` to get molecules from CSD dataset, however i found the code only extracts smiles of molecules without 3D inforamtion of the molecule, could you update the code t…
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Sorry for the javascript example ...
It seems there is a bug in copyMoleculeByAtoms when we have recognizeDelocalizedBonds:true and one of the mapped atom in an hydrogen.
The atomMap is correct bu…
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- write few letters in Hit navigator search bar
- data were filtered
- text cursor disappears when data are filtered and I cannot type in any other characters
https://github.com/m2ms/fragalysis-f…
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For some reason whenever I try to run the first example it throws the following error: PysimmError: A pair_style must be defined during initialization
from pysimm import system, lmps, forcefield
…
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The following two molecules show significant energy differences with respect to reference code. This must be investigated.
```
HF BASIS=def2-svp cutoff=1.0e-9 denserms=1.0e-6 zmake GRADIENT DIP…
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The changes to the task `name: Create molecule instance(s)` in https://github.com/ansible-community/molecule-plugins/commit/e9d56496261807a5174c1347123b49e629c2490b in https://github.com/ansible-commu…
sjpb updated
7 months ago