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ModelZoo
Uni-Fold_pytorch
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865fa22b
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865fa22b
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Apr 26, 2023
by
zhangqha
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README.md
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865fa22b
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@@ -19,14 +19,16 @@ Uni-Fold,参考https://github.com/dptech-corp/Uni-Fold
...
@@ -19,14 +19,16 @@ Uni-Fold,参考https://github.com/dptech-corp/Uni-Fold
示例中验证的数据集来自:
示例中验证的数据集来自:
```
bash scripts/download/download_all_data.sh /path/to/database/directory
bash scripts/download/download_all_data.sh /path/to/database/directory
```
## 预训练模型参数
## 预训练模型参数
```
wget https://github.com/dptech-corp/Uni-Fold/releases/download/v2.0.0/unifold_params_2022-08-01.tar.gz
wget https://github.com/dptech-corp/Uni-Fold/releases/download/v2.0.0/unifold_params_2022-08-01.tar.gz
tar -zxf unifold_params_2022-08-01.tar.gz
tar -zxf unifold_params_2022-08-01.tar.gz
```
## 推理
## 推理
### 环境配置
### 环境配置
...
@@ -34,15 +36,15 @@ tar -zxf unifold_params_2022-08-01.tar.gz
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@@ -34,15 +36,15 @@ tar -zxf unifold_params_2022-08-01.tar.gz
提供
[
光源
](
https://www.sourcefind.cn/#/service-details
)
拉取的训练的docker镜像:
提供
[
光源
](
https://www.sourcefind.cn/#/service-details
)
拉取的训练的docker镜像:
*
推理镜像:
*
推理镜像:
```
docker pull image.sourcefind.cn:5000/dcu/admin/base/custom:unifold-latest
docker pull image.sourcefind.cn:5000/dcu/admin/base/custom:unifold-latest
cd /root/Uni-Fold-main
cd /root/Uni-Fold-main
```
*
依赖安装:(如使用镜像,则无需再次安装)
*
依赖安装:(如使用镜像,则无需再次安装)
安装requirement.txt中的工具,镜像中已经安装好,加载方式
安装requirement.txt中的工具,镜像中已经安装好,加载方式
```
export PATH=/root/software/hmmer/bin${PATH:+:${PATH}}
export PATH=/root/software/hmmer/bin${PATH:+:${PATH}}
export PATH=/root/software/hh-suite-master/bin${PATH:+:${PATH}}
export PATH=/root/software/hh-suite-master/bin${PATH:+:${PATH}}
...
@@ -50,33 +52,29 @@ export PATH=/root/software/hh-suite-master/bin${PATH:+:${PATH}}
...
@@ -50,33 +52,29 @@ export PATH=/root/software/hh-suite-master/bin${PATH:+:${PATH}}
export PATH=/root/software/kalign/bin${PATH:+:${PATH}}
export PATH=/root/software/kalign/bin${PATH:+:${PATH}}
export LD_LIBRARY_PATH=/root/software/hh-suite-master/lib${LD_LIBRARY_PATH:+:${LD_LIBRARY_PATH}}
export LD_LIBRARY_PATH=/root/software/hh-suite-master/lib${LD_LIBRARY_PATH:+:${LD_LIBRARY_PATH}}
```
### 安装
### 安装
#### 安装Uni-Core-main(如使用镜像,则无需再次安装)
#### 安装Uni-Core-main(如使用镜像,则无需再次安装)
```
cd Uni-Core-main
cd Uni-Core-main
export CUDA_HOME=/opt/dtk-22.04.2
export CUDA_HOME=/opt/dtk-22.04.2
python3 setup.py install
python3 setup.py install
```
#### 安装Uni-Fold-main(如使用镜像,则无需再次安装)
#### 安装Uni-Fold-main(如使用镜像,则无需再次安装)
```
pip install -e .
pip install -e .
```
### 单卡测试
### 单卡测试
#### 多聚体参考脚本,需要根据实际情况修改路径配置
#### 多聚体参考脚本,需要根据实际情况修改路径配置
```
sh run_multimer.sh
sh run_multimer.sh
```
#### 单聚体参考脚本,需要根据实际情况修改路径配置
#### 单聚体参考脚本,需要根据实际情况修改路径配置
```
sh run_monomer.sh
sh run_monomer.sh
```
### 准确率验证
参考https://zhanggroup.org/TM-score/
## 历史版本
## 历史版本
*
https://developer.hpccube.com/codes/modelzoo/uni-fold
*
https://developer.hpccube.com/codes/modelzoo/uni-fold
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