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Structure Handling

The zzlib.sch module provides comprehensive functionality for molecular structure handling, visualization, and analysis. is built on top of Schrodinger Python API and provides convenient methods and classes for secondary development. It consists of several key components:

  • Structure reading/writing.
  • Atom selection and filtering.
  • Structure manipulation and analysis.
  • Ligand handling.
  • Visualization support.

Examples:

from zzlib.sch import Structure

# Load structure
st = Structure.read("protein.mae")

# Select atoms
protein_atoms = st.eval_asl('protein')

# Get ligands
ligands = st.ligands()

For more features, please refer to documentation pages for submodules.

Note

Most classes and function is exposed to the zzlib.sch module, so you can import directly:

from zzlib.sch import Structure