Just a quick tip. Sometimes I have a column in a Vortex workspace that I want to access via script where the title is something
Tag: python
When working with multiple data sets of molecules, particularly if combining them from multiple sources, one of the most common tasks is removal of duplicates.
When I wrote the article entitled A few thoughts on scientific software one of the responses I got was that people did not know about the existence
Here are two variations of a Jupyter Notebook to help with docking experiments. The first version runs locally and requires the user to install RDKit,
More updates to the superb MayaChemTools. A new command line script named PyMOLExtractSelection.py to extract an arbitrary PyMOL selection from a macromolecule and write it out to a