| export CUDA_VISIBLE_DEVICES=5 | |
| python -u pcomol.py \ | |
| --pcomol_config /scratch/pranamlab/tong/pCoMol/configs/config_peptide.yaml \ | |
| --bindevaluator_config /scratch/pranamlab/tong/pCoMol/peptidomimetics/bindevaluator_config.yaml \ | |
| --ckpt /scratch/pranamlab/tong/pCoMol/peptide/ckpt/peptide_EditFlow.ckpt \ | |
| --num_steps 20 \ | |
| --num_candidates 50 \ | |
| --num_rollouts 20 \ | |
| --objectives Solubility Hemolysis Non-Fouling Permeability Half-Life Affinity Motif Specificity \ | |
| --objective_weights 1 1 1 1 1 1 0 1 \ | |
| --input 'RQRRSCRRRK' \ | |
| --target 'MSVAFAAPRQRGKGEITPAAIQKMLDDNNHLIQCIMDSQNKGKTSECSQYQQMLHTNLVYLATIADSNQNMQSLLPAPPTQNMPMGPGGMNQSGPPPPPRSHNMPSDGMVGGGPPAPHMQNQMNGQMPGPNHMPMQGPGPNQLNMTNSSMNMPSSSHGSMGGYNHSVPSSQSMPVQNQMTMSQGQPMGNYGPRPNMSMQPNQGPMMHQQPPSQQYNMPQGGGQHYQGQQPPMGMMGQVNQGNHMMGQRQIPPYRPPQQGPPQQYSGQEDYYGDQYSHGGQGPPEGMNQQYYPDGHNDYGYQQPSYPEQGYDRPYEDSSQHYYEGGNSQYGQQQDAYQGPPPQQGYPPQQQQYPGQQGYPGQQQGYGPSQGGPGPQYPNYPQGQGQQYGGYRPTQPGPPQPPQQRPYGYDQIMPKKPAEDENDSKGVSEASGPQNDGKQLHPPGKANISEKINKRSGPKRGKHAWTHRLRERKQLVIYEEISDPEEDDE' \ | |
| --motifs '404-419' \ | |
| --specificity \ | |
| --output_file /scratch/pranamlab/tong/pCoMol/peptide/collaboration/SS18::SSX1.csv | |
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- 1.14 kB
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- d31120312e9bfc5e56b58c1317e9f82d5f0df903422ef9753e8f902b14376faf
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