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So recently there has been a patch update with python and it affects how int/str conversions work, putting a cap on those conversions to 4300 characters for non-base 2 ints. Is there a decent chance t…
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Cordial greetings I have had the following error in the installation of the tool in google colab which does not allow me to run the calculations, attached capture
#@title **Install dependencies**
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## Environment Information
Open Babel version: 3.1.1
Operating system and version: Win10
## Expected Behavior
```python
import openbabel
import openbabel.pybel as pybel
try:
mol = pybel.…
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Hello there,
I would like to implement or suggest a new feature to implement in the obabel SMILE generation.
That would be to enable obabel to print the atom indices behind the SMILES string in th…
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## Environment Information
Open Babel version: Open Babel 3.1.0
Operating system and version: Ubuntu 16.04.4 LTS
## Expected Behavior
protonate a ligand from a PDB file and save a protonated PD…
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I'm the maintainer of [PyBEL](https://github.com/pybel/pybel) which compiles knowledge stored in Biological Expression Language into a NetworkX MultiDiGraph. I don't think it would be so hard to trans…
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I was trying to run a command for preparecovalent.py on python 3.10.4, and I get this error:
Traceback (most recent call last):
File "/home/ahmed/Downloads/adCovalentDockResidue/adcovalent/prepa…
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I was trying to run a command for preparecovalent.py on python 3.10.4, and I get this error:
Traceback (most recent call last):
File "/home/ahmed/Downloads/adCovalentDockResidue/adcovalent/prepare…
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RuntimeError: This event loop is already running
We have previously run this code successfully. However, we have facing some issues now.
Whenever we tried to install the dependencies we have ended…
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Debian Bullseye/Jupyterlab
Copied making-it-rain-main files and sub-directories to Miniconda/envs/Jupyterlab/CC. Opened CHARMM_GUI in Notebook. Here are the results:
Open In Colab
Hello the…