OpenFF Pablo 0.0.0.dev0+versionmissing documentation logo
  • OpenFF Pablo 0.0.0.dev0+versionmissing documentation
  • openff.pablo
  • ccd
  • patches
  • add_disulfide_crosslink
add_disulfide_crosslink
openff-pablo

OpenFF Pablo 0.0.0.dev0+versionmissing documentation

openff-pablo

User's Guide

  • Overview
  • Glossary

The Pablo Book

  • 1. Quickstart: Loading standard PDBs
  • 2. Why Pablo is different
  • 3. How Pablo loads PDB files
  • 4. The residue library
  • 5. Creating custom residue definitions
  • 6. additional_definitions: Residue-free chemical templates
  • 7. Customizing CCD access

Developer's Guide

  • PDB Test Suite

API Reference

  • openff.pablo
    • exceptions
    • ccd
      • patches
      • CcdCache
    • residue
    • chem
    • STD_CCD_CACHE
    • topology_from_pdb
    • ResidueDefinition

add_disulfide_crosslink

openff.pablo.ccd.patches.add_disulfide_crosslink(res: ResidueDefinition) → list[ResidueDefinition][source]

Add a disulfide crosslink to a thiol sulfur atom named “SG”.

The leaving atom is the thiol proton and must be named “HG”.

Contents

  • add_disulfide_crosslink
    • add_disulfide_crosslink()
disambiguate_alt_ids
add_dephosphorylated_5p_terminus
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