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Hi there,
Im trying to install OpenBabel 2.4.1 as the latest version does not seem to be compatible with the program I want to use (VSpipe). I downloaded the 2.4.1 version and then followed these i…
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-[x] I believe this to be a bug
I am using AddBond() to add bonds betwe…
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Hello.
After inspecting the formatting of RFAA's structure prediction PDB files for (multi-ligand) protein-ligand complexes, it seems that the formatting for ligand (HETATM) atoms associated with e…
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@matteoferla knows something about this - link up with Tim and Jenke
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- [x] I have checked that this issue has not already been reported.
- [x] I have confirmed this bug exists on the latest version of pandas.
- [ ] (optional) I have confirmed this bug exists on t…
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This is a major functionality which in my mind is missing from OpenBabel. The code is already included in [mychem](https://github.com/mychem/mychem-code/blob/master/src/serialization.cpp) by @Pansanel…
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### Description
First of all, thank you for providing cibw to the community!
## Missing library files at repair step
I'm trying to provide a pre-built linux only wheel for [OpenBabel](https://g…
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Hi,
I am getting the following error while running poltype.py. Could you please help me to fix the issue. Also it is using psi4 how can use gaussian instead.
```
/storage/nas_scr/shared/groups/va…
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Hi all. I am currently a Google Summer of Code Scholar working with MDAnalysis. My project involves the creation of a converter to convert between OpenBabel OBMols and MDAnalysis Universes. I am worki…
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First i want to congratulate you on the great tool.
I noticed a small error with quotations when trying to run the provided examples. It runs fine if i don't put the input chemical in quotations. …