Project Overview

This repository is a work in progress and will be updated as I progress through the challenge.

Files and Directories

• pred_test.ipynb – The main file where I experiment with the data and model.

• reference_structures/ – Contains reference complex PDB files for aligning test data.
  All training data is limited to the first 100 data points.

• train_complex_truth/ – Contains complexes PDB of the training data provided by the challenge.

• train_complex_predicted/ – Contains complexes PDB of the training data predicted by Boltz-1

• train_ligand_output/ – Extracted Predicted ligand in SDFs from train_complex_predicted.

• train_ligand_bond_fixed/ – Contains Boltz-1 predicted ligands with bond order fixed using MolReBond.

• Its missing the 0th molecule, so 99 molecules effectively. The first molecule has some issues.

We will release our test ligand prediction after the challenge ends in the repo.