Franz Waibl

Dear Masif-Team, thanks for publishing MaSIF as open-source :-) I find the PyMol plugin very useful, and I would like to use it also for general visualization tasks. However, I...

PDB format output with numbers as chain ID

2

Hi. I am using atomium to extract molecules from mmCIF files and write them into PDB format. Generally, this works really well, but I encountered an issue with structures where...

# Introduction By default, the PDB writer uses the residue name UNL, and sets very reasonable atom names: ``` >>> from rdkit import Chem >>> mol = Chem.MolFromSmiles(r"ClCl") >>> print(Chem.MolToPDBBlock(mol))...

replace DataFrame.append for pandas.concat for pandas 2 compatibility

1

## Description I noticed that the tests are currently failing due to an incompatibility with pandas version 2. The solution is to use pd.concat instead of DataFrame.append. ## Todos Similar...