NodeAssign Bond Orders

Source

Assigns double and triple bonds to input structures based on molecular geometry (bond length, bond angles, and dihedral angles). Useful when importing ligands from PDBs into Maestro.Please check the output structure for errors and compare it to the molecular formula.

Backend implementation

$SCHRODINGER/run -FROM maestro fix_bond_orders.py

Input Ports

  1. Port Type: Data
    Molecules in Maestro, Sd, Mol2 or Pdb format

Output Ports

  1. Port Type: Data
    Molecules in Maestro, Sd, Mol2, Pdb or SMILES format