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I just cloned your pretty well-structured repo and tried to build the Docker image when facing this error:
```...
[ 86%] Built target obconformer
Scanning dependencies of target bindings_python
…
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## Environment Information
Open Babel version: 3.1.1
Operating system and version: Linux
## Expected Behavior
## Actual Behavior
## Steps to Reproduce
When I gen3D for 100…
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I got an error when trying to run the following lines:
```
import oddt
from rdkit import Chem
from rdkit.Chem import AllChem
smi = 'c1ccccc1NCC(=O)OCCCC'
mol = Chem.MolFromSmiles(smi)
mol = Che…
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I am a new user, but having trouble getting off the ground. The app crashes whenever I open a pdb file. The only exception so far is that it didn't crash when I opened the sample pdb file, but anythin…
cryos updated
8 years ago
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Openbabel removed isHydrogen function.
So I changed openbabel version to 2.4.1, and the problem is solved.
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I opened an issue: https://github.com/openbabel/openbabel/issues/2397
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SMARTS are already in many chemistry frameworks, such as CDK, babel, chemaxon etc.
Instead of SIMILES use SMARTS.
Example:
https://github.com/openbabel/openbabel/blob/master/data/SMARTS_InteLigan…
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I am getting below error while installing openbabel using pip. please help.
C:\Users\X265065>pip install openbabel
WARNING: Skipping C:\Users\X265065\AppData\Roaming\Python\Python311\site-packag…
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- [ X] I believe this to be a bug with Open Babel
- [ ] This is a feature request
## Environment Information
Open Babel version: 3.0.0
Operating system and version: Ubuntu 18.04
## Expect…
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- [X] I believe this to be a bug with Open Babel
- [ ] This is a feature request
## Environment Information
Open Babel version:
3.1.0
Operating system and version:
Windows 2004
MACOS 11.…