| #!/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' |
|
|
