Create a Complex
This document describes how to create a Complex object, that can be used to run Docking, ABFE and RBFE.
From a directory¶
from deeporigin.drug_discovery import Complex
# here, we're using the example data directory
sim = Complex.from_dir(EXAMPLE_DATA_DIR)
The directory should contain:
- exactly one PDB file
NSDF files, with one molecule per SDF file
From Protein and Ligand objects¶
A Complex object can be also be constructed using Protein and Ligand objects.
from deeporigin.drug_discovery import Complex
sim = Complex(protein=protein, ligands=ligands)
Constructing Ligands
To see how to construct Ligands, see this
Constructing the Protein
To see how to construct the Protein, see this