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7c33ad4 | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 | #!/usr/bin/env bash
set -euo pipefail
ROOT="$(cd "$(dirname "$0")/../.." && pwd)"
cd "$ROOT/peptidomimetics"
python -u pcomole.py \
--pcomol_config "$ROOT/configs/config_selfies.yaml" \
--bindevaluator_config "$ROOT/peptidomimetics/bindevaluator_config.yaml" \
--ckpt "$ROOT/peptidomimetics/ckpt/SELFIES_EditFlows.ckpt" \
--num_steps 20 \
--num_candidates 50 \
--num_rollouts 20 \
--objective_weights 4 2 4 0.2 4 2 1 \
--input 'CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCNC(=N)N)CC(=O)O)CC(C)C)CCCCN)CC(C)C)CC2=CC=CC=C2)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)CN)C(=O)O)CC(C)C)CO)CCSC)CO' \
--target 'RNLTLAVVLPEHNLSYAWAWPRVGPAVALAVEALGRALPVDLRFVSSELEGACSEYLAPLSAVDLKLYHDPDLLLGPGCVYPAASVARFASHWRLPLLTAGAVASGFSAKNDHYRTLVRTGPSAPKLGEFVVTLHGHFNWTARAALLYLDARTDDRPHYFTIEGVFEALQGSNLSVQHQVYAREPGGPEQATHFIRANGRIVYICGPLEMLHEILLQAQRENLTNGDYVFFYLDVFGESLRAGPTRATGRPWQDNRTREQAQALREAFQTVLVITYREPPNPEYQEFQNRLLIRAREDFGVELGPSLMNLIAGCFYDGILLYAEVLNETIQEGGTREDGLRIVEKMQGRRYHGVTGLVVMDKNNDRETDFVLWAMGDLDSGDFQPAAHYSGAEKQIWWTGRPIPWVKGAPPSDNPPCAFDLDDPSCDKTPLSTLAI' \
--motifs '50-87,100-113,143-165' \
--specificity \
--output_file "$ROOT/outputs/peptidomimetic_pcomole.csv"
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