Ecosystem Integration

Ecosystem Integration

FBTK truly shines when combined with established simulation tools and informatics platforms.

RadonPy Integration

RadonPy is an excellent library for automating polymer property calculations. However, building large amorphous cells and performing initial relaxation can sometimes be time-consuming. By integrating FBTK as a “high-speed packing engine,” you can dramatically accelerate your workflow.

Hybrid Workflow

1. RadonPy: Generate molecular topology (monomers/polymers).
2. FBTK: High-speed packing into a unit cell and initial relaxation.
3. RadonPy / ASE: Perform property calculations and production MD.

import fbtk
from radonpy.core import utils

# 1. Generate a polymer object (RDKit Mol) in RadonPy
# (Leverage RadonPy's sophisticated generation logic)
radon_mol = ...

# 2. Pass it to FBTK for high-speed packing
# RadonPy Mol objects can be imported directly as FBTK Molecules
fbtk_mol = fbtk.Molecule.from_rdkit(radon_mol, name="RadonPoly")

builder = fbtk.Builder(density=1.0)
builder.add_molecule(fbtk_mol, count=50)
system = builder.build()

# 3. Fast initial relaxation in FBTK (prevents MD "explosions")
system.relax()

# 4. Convert back to ASE Atoms for RadonPy or LAMMPS calculations
atoms = system.to_ase()
# Now you can pass this to RadonPy's MD execution functions

RDKit Integration

You can import molecules with specific stereochemistry or complex functional groups generated by RDKit, maintaining both coordinates and topology.

from rdkit import Chem
mol = Chem.MolFromSmiles("...")
fbtk_mol = fbtk.Molecule.from_rdkit(mol)

ASE (Atomic Simulation Environment) Integration

FBTK’s analysis features behave like an extension library for ASE.

import fbtk
from ase.io import read

# Load an existing MD trajectory and analyze it using the high-speed Rust engine
traj = read("production.lammpstrj", index=":")
r, g_r = fbtk.compute_rdf(traj, query="element C - element O")

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KNIME / Data Workflow Platforms

FBTK’s zero-dependency nature makes it an ideal fit for data analysis platforms like KNIME or Pipeline Pilot.

• Python Script Nodes: Simply pip install fbtk within your environment. It runs reliably without version conflicts.
• Standalone CLI Execution: Call CLI tools (fbtk-build, etc.) directly from “External Tool” nodes for high-speed batch processing without any Python overhead.