env.example

# Copy to .env, fill in your own paths, then:  set -a; source .env; set +a
#
# Everything except the CASP identity has a fallback, so the scripts will start
# without this file. They will fail later, further from the cause, which is
# worse than setting these now.

# ── CASP identity ───────────────────────────────────────────────────────────
# The group code issued at registration. It goes into the AUTHOR record of
# every submission file. No fallback: a prediction filed under the wrong group
# code is accepted and scored for someone else.
export CASP_GROUP_ID=NNNN-NNNN-NNNN
export CASP_EMAIL=you@example.edu

# ── AlphaFold3 ──────────────────────────────────────────────────────────────
# Sequence databases. Must contain pdb_seqres_*.fasta and mmcif_files/.
export AF3_DB_DIR=/path/to/af3_databases
# Model parameters. Request them from DeepMind:
# https://github.com/google-deepmind/alphafold3
export AF3_WEIGHTS_DIR=/path/to/alphafold3_weights
# Where inference writes. Tens of GB per target — not on the code volume.
export AF3_RESULTS_DIR=/path/to/alphafold_results

# Boltz-2 and Protenix need no entry here: casp17_ligand/utils/env_utils.py
# finds their conda environments through `conda info --base`. Leave
# conda_envs_dir null in configs/model/*.yaml.