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Currently, only smiles and sdf format are supported for molecule generation. For export, only v2 sdf is in place.
I submitted a #95 to generate sdf files and molecules from inchi strings.
Furthe…
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There is a use-after-free issue on this line: https://github.com/openbabel/openbabel/blob/master/src/charges/fromfile.cpp#L114.
`GetAtomID` returns a `string` by value, this temporary will be destr…
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I am using Docker version 19.03.8 and Ubuntu 20.04 in a VirtualBox on Windows host. When running `sudo docker build -f Dockerfile Dockerfile_assets --tag karrlab/bpforms:latest` I was prompted to sele…
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### Problem description
![Screenshot_20230712-152625](https://github.com/termux/termux-packages/assets/104101867/99cd3800-5319-47cd-862a-c70c3753f954)
### What steps will reproduce the bug?
…
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Hi Maciek,
I want to create PLEC vectors without using OpenBabel at all. The first step is to load the receptor and ligand files, which by convenience I have them in a single PDB file. So according…
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I have OpenBabel 3 installed, so I changed xdrawchem.pro:
```
21c21
< error(OpenBabel was not found. Edit xdrawchem.pro and add valid include and lib values)
---
> #error(OpenBabel was not fou…
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## Environment Information
Open Babel version: 3.1.0
## Expected Behavior
I expected and assumed that by generating partial charges using the Gasteiger method for a specific conformation …
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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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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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While unzipping the nightly built Linux AppImage of OpenBabel as provided today (2024-06-25) by the landing page (https://github.com/OpenChemistry/avogadroapp)
```shell
md5sum Avogadro2.AppImage.z…