CANN:8.2.RC1
HDK:25.0.rc1.1
python：3.10
torch:2.6.0
torch_npu:2.6.0
transformer:4.52.4克隆代码仓
git clone https://github.com/NVIDIA-Digital-Bio/genmol.git
cd genmol执行脚本新建conda环境&安装依赖
bash env/setup.sh如果遇到以下报错
ImportError: libXrender.so.1
请运行以下命令
apt update && apt install -y libsm6 libxext6 && apt-get install -y libxrender-dev如果遇到以下错误
ImportError: cannot import name '_CONFIG_FOR_DOC' from 'transformers.models.gpt2.modeling_gpt2'
请运行以下命令
#!/bin/bash
# Use CONDA_PREFIX which points to current active environment
if [ -z "$CONDA_PREFIX" ]; then
echo "Error: No conda environment is currently active"
exit 1
fi
# Comment out all lines in the safe package __init__.py
sed -i 's/^/# /' "$CONDA_PREFIX/lib/python3.10/site-packages/safe/__init__.py"
# Import required packages
echo "from .converter import SAFEConverter, decode, encode" >> "$CONDA_PREFIX/lib/python3.10/site-packages/safe/__init__.py"
echo "Fixed safe package in environment: $CONDA_PREFIX"source /usr/local/Ascend/ascend-toolkit/set_env.sh
python scripts/exps/denovo.py
python scripts/exps/frag.py