File size: 640 Bytes
7c33ad4 | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 | #!/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'
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