Last active
February 10, 2024 05:27
-
-
Save YoshitakaMo/bcff18a6ea4e77a7613c2c5c102e5b1a to your computer and use it in GitHub Desktop.
alphafold shell script
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
#!/bin/bash | |
############################################################ | |
# このファイルを作成後、chmod +x alphafoldで実行権限を付加し、 | |
# $ALPHAFOLDDIR/bin/ ディレクトリを作成してそこに配置するのがおすすめ | |
############################################################ | |
### set your environment module path | |
# . /usr/local/Modules/init/profile.sh | |
### require cuda 11.8 or later | |
# module load cuda/11.8 | |
### set your alphafold directory | |
ALPHAFOLDDIR=/path/to/alphafold | |
### set your database directory | |
DATABASEDIR=/mnt/database | |
### ここまで設定事項。以下は変更の必要なし | |
. "${ALPHAFOLDDIR}/conda/etc/profile.d/conda.sh" | |
conda activate ${ALPHAFOLDDIR}/alphafold-conda | |
export TF_FORCE_UNIFIED_MEMORY=1 | |
export XLA_PYTHON_CLIENT_MEM_FRACTION=4.0 | |
### ユーザーからの引数に--model_preset=multimerが含まれた場合は | |
### 自動的にuniprot, pdb_seqresデータベースのパスを加える。 | |
### そうでなければpdb70_database_pathを加える。 | |
if [[ $* =~ "--model_preset=multimer" ]] ; then | |
ADD_DB="--uniprot_database_path=$DATABASEDIR/uniprot/uniprot.fasta" | |
ADD_DB="--pdb_seqres_database_path=$DATABASEDIR/pdb_seqres/pdb_seqres.txt $ADD_DB" | |
else | |
ADD_DB="--pdb70_database_path=$DATABASEDIR/pdb70/pdb70" | |
fi | |
### run alphafold | |
python3.9 ${ALPHAFOLDDIR}/run_alphafold.py \ | |
--data_dir=$DATABASEDIR \ | |
--uniref90_database_path=$DATABASEDIR/uniref90/uniref90.fasta \ | |
--mgnify_database_path=$DATABASEDIR/mgnify/mgy_clusters.fa \ | |
--bfd_database_path=$DATABASEDIR/bfd/bfd_metaclust_clu_complete_id30_c90_final_seq.sorted_opt \ | |
--uniref30_database_path=$DATABASEDIR/uniref30/UniRef30_2023_02/UniRef30_2023_02 \ | |
--template_mmcif_dir=$DATABASEDIR/pdb_mmcif/mmcif_files \ | |
--obsolete_pdbs_path=$DATABASEDIR/pdb_mmcif/obsolete.dat \ | |
--db_preset=full_dbs \ | |
--benchmark=False \ | |
--jackhmmer_binary_path=$ALPHAFOLDDIR/alphafold-conda/bin/jackhmmer \ | |
--hhblits_binary_path=$ALPHAFOLDDIR/alphafold-conda/bin/hhblits \ | |
--hhsearch_binary_path=$ALPHAFOLDDIR/alphafold-conda/bin/hhsearch \ | |
--kalign_binary_path=$ALPHAFOLDDIR/alphafold-conda/bin/kalign \ | |
$ADD_DB \ | |
$@ |
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment