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<!--
* @Author: zhuww
* @email: zhuww@sugon.com
* @Date: 2023-04-06 18:04:07
* @LastEditTime: 2023-08-24 09:34:01
-->
# AF2
## 论文
- [https://www.nature.com/articles/s41586-021-03819-2](https://www.nature.com/articles/s41586-021-03819-2)
## 模型结构
模型核心是一个基于Transformer架构的神经网络，包括两个主要组件：Sequence to Sequence Model和Structure Model，这两个组件通过迭代训练进行优化，以提高其预测准确性。
![img](./docs/alphafold2.png)
## 算法原理
AlphaFold2通过从蛋白质序列和结构数据中提取信息，使用神经网络模型来预测蛋白质三维结构。
![img](./docs/alphafold2_1.png)
## 环境配置
提供[光源](https://www.sourcefind.cn/#/service-details)拉取推理的docker镜像：
```
docker pull image.sourcefind.cn:5000/dcu/admin/base/custom:alphafold2-2.2.1-centos7.6-dtk-22.04.2-py38
# <Image ID>用上面拉取docker镜像的ID替换
# <Host Path>主机端路径
# <Container Path>容器映射路径
docker run -it --name alphafold --shm-size=32G --device=/dev/kfd --device=/dev/dri/ --cap-add=SYS_PTRACE --security-opt seccomp=unconfined --ulimit memlock=-1:-1 --ipc=host --network host --group-add video -v <Host Path>:<Container Path> <Image ID> /bin/bash
```
镜像版本依赖：
* DTK驱动：dtk22.04.2
* Jax: 0.3.14
* TensorFlow2: 2.10.0
* python: python3.8
激活镜像环境：
`source /opt/dtk-22.04.2/env.sh`
`source /opt/openmm-hip/env.sh`
测试目录：
`/opt/docker/tests/alphafold`
## 数据集
推荐使用AlphaFold2中的开源数据集，包括BFD、MGnify、PDB70、Uniclust、Uniref90等,数据集大小约2.2TB。数据集格式如下：
```
$DOWNLOAD_DIR/
bfd/
bfd_metaclust_clu_complete_id30_c90_final_seq.sorted_opt_hhm.ffindex
bfd_metaclust_clu_complete_id30_c90_final_seq.sorted_opt_hhm.ffdata
bfd_metaclust_clu_complete_id30_c90_final_seq.sorted_opt_cs219.ffindex
...
mgnify/
mgy_clusters_2018_12.fa
params/
params_model_1.npz
params_model_2.npz
params_model_3.npz
...
pdb70/
pdb_filter.dat
pdb70_hhm.ffindex
pdb70_hhm.ffdata
...
pdb_mmcif/
mmcif_files/
100d.cif
101d.cif
101m.cif
...
obsolete.dat
pdb_seqres/
pdb_seqres.txt
small_bfd/
bfd-first_non_consensus_sequences.fasta
uniclust30/
uniclust30_2018_08/
uniclust30_2018_08_md5sum
uniclust30_2018_08_hhm_db.index
uniclust30_2018_08_hhm_db
...
uniprot/
uniprot.fasta
uniref90/
uniref90.fasta
```
此处提供了一个脚本download_all_data.sh用于下载使用的数据集和模型文件：
./scripts/download_all_data.sh 数据集下载目录
## 推理
分别提供了基于Jax的单体和多体的推理脚本.
设置`run_alphafold.py`中DOWNLOAD_DIR路径和output_dir路径。确保输出目录存在，并且您有足够的权限对其进行写入。
# Set to target of download all databases
DOWNLOAD_DIR = '/path/to/database'
# Path to a directory that will store the results.
output_dir = '/path/to/output_dir'
### 单体
python3 run_alphafold.py \
--fasta_paths=monomer.fasta \
--output_dir=./ \
--max_template_date=2020-05-14 \
--model_preset=monomer \
--run_relax=true \
--use_gpu_relax=true
或者使用`./run_monomer.sh`
#### 单体推理参数说明
monomer.fasta为推理的单体序列；`--output_dir`为输出目录；`--model_preset`选择模型配置；`--run_relax=true`为进行relax操作；`--use_gpu_relax=true`为使用gpu进行relax操作（速度更快，但可能不太稳定），`--use_gpu_relax=false`为使用CPU进行relax操作（速度慢，但稳定）；若添加--use_precomputed_msas=true则可以加载已经搜索对齐的序列，否则默认进行搜索对齐；
### 多体
python3 run_alphafold.py \
--fasta_paths=multimer.fasta \
--output_dir=./ \
--uniprot_database_path=/data/uniprot/uniprot_trembl.fasta \
--pdb_seqres_database_path=/data/pdb_seqres/pdb_seqres.txt \
--pdb70_database_path= \
--max_template_date=2020-05-14 \
--model_preset=multimer \
--run_relax=true \
--use_gpu_relax=true
或者使用`./run_multimer.sh`
#### 多体推理参数说明
multimer.fasta为推理的多体序列，data为数据集下载路径，其他参数同单体推理参数说明一致。
## result
`--output_dir`目录结构如下：
```
<target_name>/
features.pkl
ranked_{0,1,2,3,4}.pdb
ranking_debug.json
relaxed_model_{1,2,3,4,5}.pdb
result_model_{1,2,3,4,5}.pkl
timings.json
unrelaxed_model_{1,2,3,4,5}.pdb
msas/
bfd_uniclust_hits.a3m
mgnify_hits.sto
uniref90_hits.sto
...
```
查看蛋白质3D结构：[https://www.pdbus.org/3d-view](https://www.pdbus.org/3d-view)
![img](./docs/result_pdb.png)
## 精度
测试数据：[casp14](https://www.predictioncenter.org/casp14/targetlist.cgi)、[uniprot](https://www.uniprot.org/)，
使用的加速卡:1张 DCU 1代-16G
1、计算lddt的值
python3 pkl2plddt.py
其中，data_path为推理生成的pkl文件路径。
2、其它精度值计算：[https://zhanggroup.org/TM-score/](https://zhanggroup.org/TM-score/)
准确性数据：
| 数据类型 | 序列类型 | 序列标签 | 序列长度 | GDT-TS | GDT-HA | LDDT | TM score | MaxSub | RMSD |
| :------: | :------: | :------: | :------: |:------: |:------: | :------: | :------: | :------: |:------: |
| fp32 | 单体 | T1026 | 172 | 0.849 | 0.658 | 75.050 | 0.901 | 0.851 | 1.6 |
| fp32 | 单体 | T1053 | 580 | 0.941 | 0.789 | 92.316 | 0.985 | 0.935 | 1.1 |
| fp32 | 单体 | T1091 | 863 | 0.492 | 0.332 | 85.083 | 0.740 | 0.388 | 6.7 |
## 应用场景
### 算法类别
NLP
### 热点应用行业
医疗,科研,教育
## 源码仓库及问题反馈
* [https://developer.hpccube.com/codes/modelzoo/alphafold2_jax](https://developer.hpccube.com/codes/modelzoo/alphafold2_jax)
## 参考
* [https://github.com/deepmind/alphafold](https://github.com/deepmind/alphafold)
pkl2plddt.py deleted 100644 → 0
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import pickle
import numpy as np
import sys
np.set_printoptions(threshold=1000000000000000000)
data_path = r'output/monomer/result_model_1.pkl'
with open(data_path, 'rb') as f:
datas = pickle.load(f)
log = open('output/T1024.txt', mode = "a+", encoding = "utf-8")
# np.set_printoptions(threshold=5000)
print(np.mean(datas['plddt']),file=log)
run_alphafold.py deleted 100644 → 0
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run_monomer.sh deleted 100644 → 0
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python3 run_alphafold.py \
--fasta_paths=monomer.fasta \
--output_dir=./ \
--max_template_date=2020-05-14 \
--model_preset=monomer \
--run_relax=true \
--use_gpu_relax=true
run_multimer.sh deleted 100644 → 0
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python3 run_alphafold.py \
--fasta_paths=multimer.fasta \
--output_dir=./ \
--uniprot_database_path=/data/uniprot/uniprot_trembl.fasta \
--pdb_seqres_database_path=/data/pdb_seqres/pdb_seqres.txt \
--pdb70_database_path= \
--max_template_date=2020-05-14 \
--model_preset=multimer \
--run_relax=true \
--use_gpu_relax=true
scripts/download_all_data.sh deleted 100755 → 0
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#!/bin/bash
#
# Copyright 2021 DeepMind Technologies Limited
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
#
# Downloads and unzips all required data for AlphaFold.
#
# Usage: bash download_all_data.sh /path/to/download/directory
set -e
if [[ $# -eq 0 ]]; then
echo "Error: download directory must be provided as an input argument."
exit 1
fi
if ! command -v aria2c &> /dev/null ; then
echo "Error: aria2c could not be found. Please install aria2c (sudo apt install aria2)."
exit 1
fi
DOWNLOAD_DIR="$1"
DOWNLOAD_MODE="${2:-full_dbs}" # Default mode to full_dbs.
if [[ "${DOWNLOAD_MODE}" != full_dbs && "${DOWNLOAD_MODE}" != reduced_dbs ]]
then
echo "DOWNLOAD_MODE ${DOWNLOAD_MODE} not recognized."
exit 1
fi
SCRIPT_DIR="$(dirname "$(realpath "$0")")"
echo "Downloading AlphaFold parameters..."
bash "${SCRIPT_DIR}/download_alphafold_params.sh" "${DOWNLOAD_DIR}"
if [[ "${DOWNLOAD_MODE}" = reduced_dbs ]] ; then
echo "Downloading Small BFD..."
bash "${SCRIPT_DIR}/download_small_bfd.sh" "${DOWNLOAD_DIR}"
else
echo "Downloading BFD..."
bash "${SCRIPT_DIR}/download_bfd.sh" "${DOWNLOAD_DIR}"
fi
echo "Downloading MGnify..."
bash "${SCRIPT_DIR}/download_mgnify.sh" "${DOWNLOAD_DIR}"
echo "Downloading PDB70..."
bash "${SCRIPT_DIR}/download_pdb70.sh" "${DOWNLOAD_DIR}"
echo "Downloading PDB mmCIF files..."
bash "${SCRIPT_DIR}/download_pdb_mmcif.sh" "${DOWNLOAD_DIR}"
echo "Downloading Uniclust30..."
bash "${SCRIPT_DIR}/download_uniclust30.sh" "${DOWNLOAD_DIR}"
echo "Downloading Uniref90..."
bash "${SCRIPT_DIR}/download_uniref90.sh" "${DOWNLOAD_DIR}"
echo "Downloading UniProt..."
bash "${SCRIPT_DIR}/download_uniprot.sh" "${DOWNLOAD_DIR}"
echo "Downloading PDB SeqRes..."
bash "${SCRIPT_DIR}/download_pdb_seqres.sh" "${DOWNLOAD_DIR}"
echo "All data downloaded."
scripts/download_alphafold_params.sh deleted 100755 → 0
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#!/bin/bash
#
# Copyright 2021 DeepMind Technologies Limited
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
#
# Downloads and unzips the AlphaFold parameters.
#
# Usage: bash download_alphafold_params.sh /path/to/download/directory
set -e
if [[ $# -eq 0 ]]; then
echo "Error: download directory must be provided as an input argument."
exit 1
fi
if ! command -v aria2c &> /dev/null ; then
echo "Error: aria2c could not be found. Please install aria2c (sudo apt install aria2)."
exit 1
fi
DOWNLOAD_DIR="$1"
ROOT_DIR="${DOWNLOAD_DIR}/params"
SOURCE_URL="https://storage.googleapis.com/alphafold/alphafold_params_2022-03-02.tar"
BASENAME=$(basename "${SOURCE_URL}")
mkdir --parents "${ROOT_DIR}"
aria2c "${SOURCE_URL}" --dir="${ROOT_DIR}"
tar --extract --verbose --file="${ROOT_DIR}/${BASENAME}" \
--directory="${ROOT_DIR}" --preserve-permissions
rm "${ROOT_DIR}/${BASENAME}"
scripts/download_bfd.sh deleted 100755 → 0
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#!/bin/bash
#
# Copyright 2021 DeepMind Technologies Limited
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
#
# Downloads and unzips the BFD database for AlphaFold.
#
# Usage: bash download_bfd.sh /path/to/download/directory
set -e
if [[ $# -eq 0 ]]; then
echo "Error: download directory must be provided as an input argument."
exit 1
fi
if ! command -v aria2c &> /dev/null ; then
echo "Error: aria2c could not be found. Please install aria2c (sudo apt install aria2)."
exit 1
fi
DOWNLOAD_DIR="$1"
ROOT_DIR="${DOWNLOAD_DIR}/bfd"
# Mirror of:
# https://bfd.mmseqs.com/bfd_metaclust_clu_complete_id30_c90_final_seq.sorted_opt.tar.gz.
SOURCE_URL="https://storage.googleapis.com/alphafold-databases/casp14_versions/bfd_metaclust_clu_complete_id30_c90_final_seq.sorted_opt.tar.gz"
BASENAME=$(basename "${SOURCE_URL}")
mkdir --parents "${ROOT_DIR}"
aria2c "${SOURCE_URL}" --dir="${ROOT_DIR}"
tar --extract --verbose --file="${ROOT_DIR}/${BASENAME}" \
--directory="${ROOT_DIR}"
rm "${ROOT_DIR}/${BASENAME}"
scripts/download_mgnify.sh deleted 100755 → 0
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#!/bin/bash
#
# Copyright 2021 DeepMind Technologies Limited
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
#
# Downloads and unzips the MGnify database for AlphaFold.
#
# Usage: bash download_mgnify.sh /path/to/download/directory
set -e
if [[ $# -eq 0 ]]; then
echo "Error: download directory must be provided as an input argument."
exit 1
fi
if ! command -v aria2c &> /dev/null ; then
echo "Error: aria2c could not be found. Please install aria2c (sudo apt install aria2)."
exit 1
fi
DOWNLOAD_DIR="$1"
ROOT_DIR="${DOWNLOAD_DIR}/mgnify"
# Mirror of:
# ftp://ftp.ebi.ac.uk/pub/databases/metagenomics/peptide_database/2018_12/mgy_clusters.fa.gz
SOURCE_URL="https://storage.googleapis.com/alphafold-databases/casp14_versions/mgy_clusters_2018_12.fa.gz"
BASENAME=$(basename "${SOURCE_URL}")
mkdir --parents "${ROOT_DIR}"
aria2c "${SOURCE_URL}" --dir="${ROOT_DIR}"
pushd "${ROOT_DIR}"
gunzip "${ROOT_DIR}/${BASENAME}"
popd
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#!/bin/bash
#
# Copyright 2021 DeepMind Technologies Limited
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
#
# Downloads and unzips the PDB70 database for AlphaFold.
#
# Usage: bash download_pdb70.sh /path/to/download/directory
set -e
if [[ $# -eq 0 ]]; then
echo "Error: download directory must be provided as an input argument."
exit 1
fi
if ! command -v aria2c &> /dev/null ; then
echo "Error: aria2c could not be found. Please install aria2c (sudo apt install aria2)."
exit 1
fi
DOWNLOAD_DIR="$1"
ROOT_DIR="${DOWNLOAD_DIR}/pdb70"
SOURCE_URL="http://wwwuser.gwdg.de/~compbiol/data/hhsuite/databases/hhsuite_dbs/old-releases/pdb70_from_mmcif_200401.tar.gz"
BASENAME=$(basename "${SOURCE_URL}")
mkdir --parents "${ROOT_DIR}"
aria2c "${SOURCE_URL}" --dir="${ROOT_DIR}"
tar --extract --verbose --file="${ROOT_DIR}/${BASENAME}" \
--directory="${ROOT_DIR}"
rm "${ROOT_DIR}/${BASENAME}"
scripts/download_pdb_mmcif.sh deleted 100755 → 0
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#!/bin/bash
#
# Copyright 2021 DeepMind Technologies Limited
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
#
# Downloads, unzips and flattens the PDB database for AlphaFold.
#
# Usage: bash download_pdb_mmcif.sh /path/to/download/directory
set -e
if [[ $# -eq 0 ]]; then
echo "Error: download directory must be provided as an input argument."
exit 1
fi
if ! command -v aria2c &> /dev/null ; then
echo "Error: aria2c could not be found. Please install aria2c (sudo apt install aria2)."
exit 1
fi
if ! command -v rsync &> /dev/null ; then
echo "Error: rsync could not be found. Please install rsync."
exit 1
fi
DOWNLOAD_DIR="$1"
ROOT_DIR="${DOWNLOAD_DIR}/pdb_mmcif"
RAW_DIR="${ROOT_DIR}/raw"
MMCIF_DIR="${ROOT_DIR}/mmcif_files"
echo "Running rsync to fetch all mmCIF files (note that the rsync progress estimate might be inaccurate)..."
echo "If the download speed is too slow, try changing the mirror to:"
echo " * rsync.ebi.ac.uk::pub/databases/pdb/data/structures/divided/mmCIF/ (Europe)"
echo " * ftp.pdbj.org::ftp_data/structures/divided/mmCIF/ (Asia)"
echo "or see https://www.wwpdb.org/ftp/pdb-ftp-sites for more download options."
mkdir --parents "${RAW_DIR}"
rsync --recursive --links --perms --times --compress --info=progress2 --delete --port=33444 \
rsync.rcsb.org::ftp_data/structures/divided/mmCIF/ \
"${RAW_DIR}"
# rsync --recursive --links --perms --times --compress --info=progress2 --delete --port=33444 \
# data.pdbj.org::ftp_data/structures/divided/mmCIF/ \
# "${RAW_DIR}"
echo "Unzipping all mmCIF files..."
find "${RAW_DIR}/" -type f -iname "*.gz" -exec gunzip {} +
echo "Flattening all mmCIF files..."
mkdir --parents "${MMCIF_DIR}"
find "${RAW_DIR}" -type d -empty -delete # Delete empty directories.
for subdir in "${RAW_DIR}"; do
mv "${subdir}/"*.cif "${MMCIF_DIR}"
done
# Delete empty download directory structure.
find "${RAW_DIR}" -type d -empty -delete
aria2c "ftp://ftp.wwpdb.org/pub/pdb/data/status/obsolete.dat" --dir="${ROOT_DIR}"
scripts/download_pdb_seqres.sh deleted 100755 → 0
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#!/bin/bash
#
# Copyright 2021 DeepMind Technologies Limited
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
#
# Downloads and unzips the PDB SeqRes database for AlphaFold.
#
# Usage: bash download_pdb_seqres.sh /path/to/download/directory
set -e
if [[ $# -eq 0 ]]; then
echo "Error: download directory must be provided as an input argument."
exit 1
fi
if ! command -v aria2c &> /dev/null ; then
echo "Error: aria2c could not be found. Please install aria2c (sudo apt install aria2)."
exit 1
fi
DOWNLOAD_DIR="$1"
ROOT_DIR="${DOWNLOAD_DIR}/pdb_seqres"
SOURCE_URL="ftp://ftp.wwpdb.org/pub/pdb/derived_data/pdb_seqres.txt"
BASENAME=$(basename "${SOURCE_URL}")
mkdir --parents "${ROOT_DIR}"
aria2c "${SOURCE_URL}" --dir="${ROOT_DIR}"
scripts/download_small_bfd.sh deleted 100755 → 0
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#!/bin/bash
#
# Copyright 2021 DeepMind Technologies Limited
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
#
# Downloads and unzips the Small BFD database for AlphaFold.
#
# Usage: bash download_small_bfd.sh /path/to/download/directory
set -e
if [[ $# -eq 0 ]]; then
echo "Error: download directory must be provided as an input argument."
exit 1
fi
if ! command -v aria2c &> /dev/null ; then
echo "Error: aria2c could not be found. Please install aria2c (sudo apt install aria2)."
exit 1
fi
DOWNLOAD_DIR="$1"
ROOT_DIR="${DOWNLOAD_DIR}/small_bfd"
SOURCE_URL="https://storage.googleapis.com/alphafold-databases/reduced_dbs/bfd-first_non_consensus_sequences.fasta.gz"
BASENAME=$(basename "${SOURCE_URL}")
mkdir --parents "${ROOT_DIR}"
aria2c "${SOURCE_URL}" --dir="${ROOT_DIR}"
pushd "${ROOT_DIR}"
gunzip "${ROOT_DIR}/${BASENAME}"
popd
scripts/download_uniclust30.sh deleted 100755 → 0
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#!/bin/bash
#
# Copyright 2021 DeepMind Technologies Limited
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
#
# Downloads and unzips the Uniclust30 database for AlphaFold.
#
# Usage: bash download_uniclust30.sh /path/to/download/directory
set -e
if [[ $# -eq 0 ]]; then
echo "Error: download directory must be provided as an input argument."
exit 1
fi
if ! command -v aria2c &> /dev/null ; then
echo "Error: aria2c could not be found. Please install aria2c (sudo apt install aria2)."
exit 1
fi
DOWNLOAD_DIR="$1"
ROOT_DIR="${DOWNLOAD_DIR}/uniclust30"
# Mirror of:
# http://wwwuser.gwdg.de/~compbiol/uniclust/2018_08/uniclust30_2018_08_hhsuite.tar.gz
SOURCE_URL="https://storage.googleapis.com/alphafold-databases/casp14_versions/uniclust30_2018_08_hhsuite.tar.gz"
BASENAME=$(basename "${SOURCE_URL}")
mkdir --parents "${ROOT_DIR}"
aria2c "${SOURCE_URL}" --dir="${ROOT_DIR}"
tar --extract --verbose --file="${ROOT_DIR}/${BASENAME}" \
--directory="${ROOT_DIR}"
rm "${ROOT_DIR}/${BASENAME}"
scripts/download_uniprot.sh deleted 100755 → 0
View file @ 3e05e64c
#!/bin/bash
#
# Copyright 2021 DeepMind Technologies Limited
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
#
# Downloads, unzips and merges the SwissProt and TrEMBL databases for
# AlphaFold-Multimer.
#
# Usage: bash download_uniprot.sh /path/to/download/directory
set -e
if [[ $# -eq 0 ]]; then
echo "Error: download directory must be provided as an input argument."
exit 1
fi
if ! command -v aria2c &> /dev/null ; then
echo "Error: aria2c could not be found. Please install aria2c (sudo apt install aria2)."
exit 1
fi
DOWNLOAD_DIR="$1"
ROOT_DIR="${DOWNLOAD_DIR}/uniprot"
TREMBL_SOURCE_URL="ftp://ftp.ebi.ac.uk/pub/databases/uniprot/current_release/knowledgebase/complete/uniprot_trembl.fasta.gz"
TREMBL_BASENAME=$(basename "${TREMBL_SOURCE_URL}")
TREMBL_UNZIPPED_BASENAME="${TREMBL_BASENAME%.gz}"
SPROT_SOURCE_URL="ftp://ftp.ebi.ac.uk/pub/databases/uniprot/current_release/knowledgebase/complete/uniprot_sprot.fasta.gz"
SPROT_BASENAME=$(basename "${SPROT_SOURCE_URL}")
SPROT_UNZIPPED_BASENAME="${SPROT_BASENAME%.gz}"
mkdir --parents "${ROOT_DIR}"
aria2c "${TREMBL_SOURCE_URL}" --dir="${ROOT_DIR}"
aria2c "${SPROT_SOURCE_URL}" --dir="${ROOT_DIR}"
pushd "${ROOT_DIR}"
gunzip "${ROOT_DIR}/${TREMBL_BASENAME}"
gunzip "${ROOT_DIR}/${SPROT_BASENAME}"
# Concatenate TrEMBL and SwissProt, rename to uniprot and clean up.
cat "${ROOT_DIR}/${SPROT_UNZIPPED_BASENAME}" >> "${ROOT_DIR}/${TREMBL_UNZIPPED_BASENAME}"
mv "${ROOT_DIR}/${TREMBL_UNZIPPED_BASENAME}" "${ROOT_DIR}/uniprot.fasta"
rm "${ROOT_DIR}/${SPROT_UNZIPPED_BASENAME}"
popd
scripts/download_uniref90.sh deleted 100755 → 0
View file @ 3e05e64c
#!/bin/bash
#
# Copyright 2021 DeepMind Technologies Limited
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
#
# Downloads and unzips the UniRef90 database for AlphaFold.
#
# Usage: bash download_uniref90.sh /path/to/download/directory
set -e
if [[ $# -eq 0 ]]; then
echo "Error: download directory must be provided as an input argument."
exit 1
fi
if ! command -v aria2c &> /dev/null ; then
echo "Error: aria2c could not be found. Please install aria2c (sudo apt install aria2)."
exit 1
fi
DOWNLOAD_DIR="$1"
ROOT_DIR="${DOWNLOAD_DIR}/uniref90"
SOURCE_URL="ftp://ftp.uniprot.org/pub/databases/uniprot/uniref/uniref90/uniref90.fasta.gz"
BASENAME=$(basename "${SOURCE_URL}")
mkdir --parents "${ROOT_DIR}"
aria2c "${SOURCE_URL}" --dir="${ROOT_DIR}"
pushd "${ROOT_DIR}"
gunzip "${ROOT_DIR}/${BASENAME}"
popd
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