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- [x] I believe this to be a bug with Open Babel
- [x] This is a feature request
## Environment Information
Open Babel version: 3.0
Operating system and version: all
## Expected Behavior
A…
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using the pybel when calling the calcdesc() method it hangs.
This is working on openbabel 2.3.2
I attached [DRD3_Antagonists.sdf.tar.gz](https://github.com/openbabel/openbabel/files/516964/DRD3_Anta…
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**Test device:**
Dell
**Operating System:**
Win 10
**Browser:**
chrome
**Problem description:**
I noticed that the menu picture for the Real Molecules screen is a CO2 molecule, but CO2 is not o…
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Currently MMSchema does not handle multi-conformers (whereas OpenFF toolkit does). What is the best way to handle this disrepancy?
1 - Add another dimension to `Molecule.geometry` ? This would make…
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**Avogadro version: (please complete the following information from the About box):**
- Avogadrolibs: 1.99.0
- Qt: 5.15.2
**Desktop version: (please complete the following information):**
- O…
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Few comments on the substructure search (ss):
1) ss should return the molecule that is the exact substructure if this molecule is in chembl
eg: ss with dopamine structure does not return dopamine ht…
nbosc updated
6 years ago
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Hi,
Forgive me if this is elementary. I want to compute reaction rates between an open and closed ring in a molecule.
If we take a z-matrix of the input and output
And pass it throug…
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Hi I'm trying this out and now I already have the operator up and running in my k8s cluster np. Then I started to look into those molecule test cases. I'm still learning molecule but I noticed that th…
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# Issue Type
- Bug report
# Molecule and Ansible details
```
$ ansible --version
ansible [core 2.14.1]
config file = /etc/ansible/ansible.cfg
configured module search path =…
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I followed the posebuster.ipynb provided in your repo, downloaded the weight file and downloaded the eval_set zip files. However, since the eval_set does not contain pdb file, so I downloaded from the…