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› flowr_root
jule-c/flowr_root
FLOWR.root是一个基于流匹配的3D分子生成与亲和力预测基础模型。它能够根据蛋白质结构（PDB/CIF文件）生成配体分子，或仅从配体结构（SDF文件）生成分子，同时支持预测配体与蛋白质的结合亲和力。该工具主要面向药物发现和计算化学研究。
技术栈
框架
FastAPI
unknown
查看全部依赖 (51)
依赖
NumPy
unknown
conda-forge::ambertools
24.8
conda-forge::biopython
1.86
conda-forge::cudatoolkit
11.8.0
conda-forge::datamol
0.12.5
conda-forge::filelock
3.20.1
conda-forge::h5py
3.15.1
conda-forge::joblib
1.5.3
conda-forge::jupyter
unknown
conda-forge::jupyterlab
4.5.1
conda-forge::lightning
2.6.0
conda-forge::lxml
6.0.2
conda-forge::matplotlib
3.10.8
conda-forge::mdanalysis
2.10.0
conda-forge::networkx
3.6.1
conda-forge::nglview
4.0
conda-forge::notebook
7.5.1
conda-forge::numpy
1.26.4
conda-forge::openbabel
3.1.1
conda-forge::openff-toolkit
0.18.0
conda-forge::openmm
8.2.0
conda-forge::openmmforcefields
0.15.0
conda-forge::packaging
25.0
conda-forge::pandas
2.3.3
conda-forge::pdbfixer
1.12
conda-forge::prody
2.6.1
conda-forge::py3dmol
2.5.3
conda-forge::pypdb
2.4
conda-forge::pyyaml
6.0.3
conda-forge::rdkit
2025.03.6
conda-forge::scikit-learn
1.8.0
conda-forge::scipy
1.16.3
conda-forge::seaborn
0.13.2
conda-forge::torchmetrics
1.8.2
conda-forge::tqdm
4.67.1
conda-forge::vina
1.2.6
conda-forge::xtb
6.7.1
mx::reduce
3.24
openeye-toolkits
unknown
pip
unknown
python
3.12.12
python-multipart
unknown
pytorch::pytorch
2.5.1
pytorch::pytorch-cuda
12.4
pytorch::torchtriton
3.1.0
rdkit
unknown
schrodinger::pymol-bundle
3.1.6.1
scikit-learn
unknown
setuptools
80.9.0
umap-learn
unknown
uvicorn
unknown
