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Dear developers,
As the title suggests. When I try to use the `dmrginit.py` tool on a molecule with a high degree of symmetry (D2h) an error occurs right at the end of the execution. Specifically, …
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Hi, I have been trying to parametrize a small molecule using OpenMM. I have tried looking in the FQA section, but I still haven't been able to find a solution to my problem. Every time I try to run, I…
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**Describe the bug**
**Reproduction**
```python
In [1]: from openff.toolkit.topology.molecule import Molecule
In [2]: mol = Molecule.from_smiles('CC=CC=CC(=O)OC1=CC=CC=C1C(=O)O', allow_und…
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**Configuration:**
- RDKit Version: 2020.03.1
- Operating system: Linux
- Python version (if relevant): 3.6.2
- Are you using conda? No
- If you are not using conda: how did you install th…
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I have testinfra 3.0.5, molecule 2.20.2, anisble 2.8.3.
When I run tests, they seem to work only with python 2.7.15.. Otherwise I get this error:
` host =
def test_boto3_is_installed(hos…
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It would be helpful to be able to specify mol2 and pdb molecule files as inputs for the `Component` class
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- Vider cache
- Supprimer toutes les ressources d'un container
- etc...
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### Paper:
[Use of gasotransmitters for the controlled release of polymer-based nitric oxide carriers in medical applications - ScienceDirect](https://www.sciencedirect.com/science/article/pii/S016…
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## Environment Information
Open Babel version: 3.0.0
Operating system and version: Linux Ubuntu 20.04
## Expected Behavior
I tried to convert .smi file into .pdbqt file via .sdf converting. I go…