API Reference¶
AutoPoly's public API, generated from the source docstrings.
Core classes¶
| Class | Module | Purpose |
|---|---|---|
System |
AutoPoly.core.system |
Output directory and path management |
Polymer |
AutoPoly.models.polymer |
Polymer chains from complement SMILES sequences |
Molecule |
AutoPoly.models.molecule |
Small molecules (solvents, additives) |
generate |
AutoPoly.pipeline.workflow |
One-shot pipeline: geometry → typing → packing → LAMMPS files |
Coarse-grained¶
| Class | Module | Purpose |
|---|---|---|
BeadSpringPolymer |
AutoPoly.models.bead_spring |
Direct LAMMPS data files for bead-spring models |
BeadType / AngleType |
AutoPoly.models.bead_spring |
Bead species and angle parameters |
MCConfig / SAWConfig |
AutoPoly.models.bead_spring |
Generation and equilibration tuning |
Building blocks¶
| Module | Purpose |
|---|---|
AutoPoly.monomers.monomer_generator |
SMILES → moltemplate .lt monomer templates |
AutoPoly.mc |
Monte Carlo placement: collision detection, SAW chain growth |
AutoPoly.core.exceptions |
Exception hierarchy |
RDKit-dependent modules
Polymer, Molecule, generate, MonomerGenerator, and mc require RDKit. System and BeadSpringPolymer work without it.