Welcome to rdkit_to_params’s documentation!

Contents:

• RDKit-to-Params overview
  • Installation
  • Rationale
  • Website
  • Roundtrip
  • From mol object
    • Requirements
  • From SMILES string
  • From SMILES string and PDB for names
  • Rename
    • DIY
  • Partial charges
  • Constraints
  • Bond order
  • Amino acids
    • Greek
  • Optionals
  • Terminal caps
  • Caveat: I do not know many things!
    • Chemical
    • Generic
    • Rings and cis-trans
    • Notes
  • To Do
  • Footnote
  • Legal Disclaimer
• Atom Types
• AtomType options
• Database entries
• rdkit_to_params package
  • Subpackages
    • rdkit_to_params.cli package
      • Module contents
    • rdkit_to_params.rdkitside package
      • Submodules
      • rdkit_to_params.rdkitside.utilities module
      • Module contents
  • Module contents
  • Submodules
  • rdkit_to_params.constraint module
  • rdkit_to_params.entries module

Indices and tables

• Index

• Module Index

• Search Page