swanlab.Molecule

Source Code

Parameter	Description
pdb_data	(str) PDB data received (in string format).
caption	(str) Label for the molecule object. Used to tag the molecule when displayed in the experiment dashboard.

Overview

Converts various types of biochemical molecules for recording via swanlab.log().

Create from RDKit Mol Object

from rdkit import Chem
import swanlab

mol = Chem.MolFromSmiles("CCO")
molecule = swanlab.Molecule.from_mol(mol, caption="Ethanol")

swanlab.init(project="molecule_demo")
swanlab.log({"molecule": molecule})

Create from PDB File

import swanlab

molecule = swanlab.Molecule.from_pdb("path/to/your/pdb/file.pdb")

swanlab.init(project="molecule_demo")
swanlab.log({"molecule": molecule})

Create from SDF File

import swanlab

molecule = swanlab.Molecule.from_sdf("path/to/your/sdf/file.sdf")

swanlab.init(project="molecule_demo")
swanlab.log({"molecule": molecule})

Create from SMILES String

import swanlab

molecule = swanlab.Molecule.from_smiles("CCO")

swanlab.init(project="molecule_demo")
swanlab.log({"molecule": molecule})

Create from MOL File

import swanlab

molecule = swanlab.Molecule.from_mol("path/to/your/mol/file.mol")

swanlab.init(project="molecule_demo")
swanlab.log({"molecule": molecule})