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update README
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albertbou92 committed Jun 12, 2024
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Expand Up @@ -104,6 +104,9 @@ To run the training scripts for denovo generation, run the following commands:
python scripts/ppo/ppo.py --config-name config_denovo
python scripts/reinvent/reinvent.py --config-name config_denovo
python scripts/ahc/ahc.py --config-name config_denovo
python scripts/dpo/dpo.py --config-name config_denovo
python scripts/hill_climb/hill_climb.py --config-name config_denovo


To run the training scripts for scaffold decoration, run the following commands (requires installation of promptsmiles):

Expand All @@ -112,6 +115,8 @@ To run the training scripts for scaffold decoration, run the following commands
python scripts/ppo/ppo.py --config-name config_scaffold
python scripts/reinvent/reinvent.py --config-name config_scaffold
python scripts/ahc/ahc.py --config-name config_scaffold
python scripts/dpo/dpo.py --config-name config_scaffold
python scripts/hill_climb/hill_climb.py --config-name config_scaffold

To run the training scripts for fragment linking, run the following commands (requires installation of promptsmiles):

Expand All @@ -120,6 +125,8 @@ To run the training scripts for fragment linking, run the following commands (re
python scripts/ppo/ppo.py --config-name config_linking
python scripts/reinvent/reinvent.py --config-name config_linking
python scripts/ahc/ahc.py --config-name config_linking
python scripts/dpo/dpo.py --config-name config_linking
python scripts/hill_climb/hill_climb.py --config-name config_linking

### Advanced usage

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