| export CUDA_VISIBLE_DEVICES=1 | |
| python -u generate.py \ | |
| --config /scratch/pranamlab/tong/pCoMol/configs/config_selfies.yaml \ | |
| --ckpt /scratch/pranamlab/tong/pCoMol/peptidomimetics/ckpt/SELFIES_EditFlows.ckpt \ | |
| --num_steps 64 \ | |
| --op_temperature 1 \ | |
| --token_temperature 1 \ | |
| --input 'CCCCCCCOOOCCCCC' | |
| # Selfies: | |
| # --ckpt /scratch/pranamlab/tong/pCoMol/peptidomimetics/outputs/2025.11.05/011146/checkpoint/epoch0090-val29.90.ckpt \ | |
| # Smiles: | |
| # --ckpt /scratch/pranamlab/tong/cope/editflows/outputs/smiles_lr3e-4_epoch100_scale1.5_optimal0/checkpoint/epoch0098-val17.62.ckpt | |
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