gufe.components.explicitmoleculecomponent¶
Classes
|
Base class for explicit molecules. |
- class gufe.components.explicitmoleculecomponent.ExplicitMoleculeComponent(rdkit: rdkit.Chem.rdchem.Mol, name: str = '')¶
Base class for explicit molecules.
This provides basic serialization and conversion to different representations. Specific file formats, such as SDF for small molecules or PDB for proteins, should be implemented in subclasses.
- property name: str¶
- property smiles: str¶
- property total_charge¶
Net formal charge for the
Component, if defined.
- to_rdkit() rdkit.Chem.rdchem.Mol¶
Return an RDKit copied representation of this molecule
- classmethod from_rdkit(rdkit: rdkit.Chem.rdchem.Mol, name: str = '')¶
Create a Component, copying from an RDKit Mol