Data download

Use the built-in downloader to fetch pre-trained models, reaction rules, and building blocks from HuggingFace.

Preset download (recommended)

Download a ready-to-use preset with all components needed for retrosynthetic planning:

synplan download_preset --preset synplanner-article --save_to synplan_data

This downloads the synplanner-article preset, which includes:

• Reaction rules (TSV): policy/supervised_gcn/v1/reaction_rules.tsv

• Ranking policy weights: policy/supervised_gcn/v1/v1/ranking_policy.ckpt

• Filtering policy weights: policy/supervised_gcn/v1/v1/filtering_policy.ckpt

• Value network weights: value/supervised_gcn/v1/value_network.ckpt

• Building blocks: building_blocks/emolecules-salt-ln/building_blocks.tsv

Python API:

from synplan.utils.loading import download_preset

paths = download_preset("synplanner-article", save_to="synplan_data")
rules_path = paths["reaction_rules"]
policy_path = paths["ranking_policy"]
bb_path = paths["building_blocks"]

Details

For a full list of datasets and descriptions, see Data.