OpenFF Pablo 0.0.0.dev0+versionmissing documentation logo
  • OpenFF Pablo 0.0.0.dev0+versionmissing documentation
  • openff.pablo
  • ccd
  • patches
  • add_nh2_leaving_atom
add_nh2_leaving_atom
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_nh2_leaving_atom

openff.pablo.ccd.patches.add_nh2_leaving_atom(res: ResidueDefinition) → list[ResidueDefinition][source]

Add the missing leaving atom to the NH3 residue.

Contents

  • add_nh2_leaving_atom
    • add_nh2_leaving_atom()
delete_doubly_deprotonated_arginine
strip_linkless_leavers
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