Whilst high-throughput screening (HTS) has been the starting point for many successful drug discovery programs the cost of screening, the lack of accessibility of a
Tag: python
The RCSB Protein Data Bank is an absolutely invaluable resource that provides archive-information about the 3D shapes of proteins, nucleic acids, and complex assemblies that helps scientists
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
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