Macs in Chemistry

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New functionality in PyMOL command line scripts


MayaChemTools is a growing collection of Perl and Python scripts, modules, and classes to support a variety of day-to-day computational discovery needs.

The PyMOL command line scripts now have additional functionality:

  • Volume objects to visualize X-ray and cryo-EM density for complex, chains, ligands, binding pockets, pocket solvents, pocket inorganics, etc.
  • Alignment of macromolecules and densities during visualization of X-ray and cryo-EM densities
  • Surface colored by vacuum electrostatics at residue level for chains and pockets
  • Surface colored by hydrophobicity along with charge at atom level for chains and pockets
  • Aromatic, polar, positively charged, negatively charged, and other residue group objects for chains and pockets

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