#!/usr/bin/env bash
set -euo pipefail
ROOT="$(cd "$(dirname "$0")/../.." && pwd)"
cd "$ROOT/peptidomimetics"
python -u generate.py \
  --config "$ROOT/configs/config_selfies.yaml" \
  --ckpt "$ROOT/peptidomimetics/ckpt/SELFIES_EditFlows.ckpt" \
  --num_steps 30 \
  --op_temperature 1 \
  --token_temperature 1 \
  --num_samples 2 \
  --output_csv "$ROOT/outputs/peptidomimetic_unconditional.csv" \
  --input 'CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CO)C(=O)N[C@@H](CC(=O)O)C(=O)O'