git clone https://github.com/gcorso/DiffDock.git To set up an appropriate environment, navigate to the root of the repository and run the following commands: conda env create --file environment.yml conda activate diffdock Seeconda documentationfor more information. ...
DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility DiffDock-Pocket is an all-atom docking model operating on the pocket level. It implements diffusion over side chain torsion angles and is optimized for computationally generated structures. In this repository, you will fi...
git clone https://github.com/ketatam/DiffDock-PP.git Then, create a virtual environment to install the dependencies. We use python=3.10.8, but other new Python versions should work as well. conda create -n diffdock_pp python=3.10.8 conda activate diffdock_pp Now, you can install the...
https://github.com/gcorso/DiffDockgithub.com/gcorso/DiffDock DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking是MIT研究人员发表在ICLR 2023的一项工作,作者创新性的将分子对接(molecular docking)任务看作生成问题,然后用扩散模型来处理。 分子对接 分子对接指的是配体(ligand, 比如类药...
main 1Branch0Tags Code Folders and files Name Last commit message Last commit date Latest commit gcorso first commit Jun 12, 2024 720bcb9·Jun 12, 2024 History 1 Commit autoregressive confidence data/splits datasets_utils models utils
Step 1 Step 2 Step 3 Step 4 Step 5 参考: https://github.com/gcorso/diffdock; https://mp.weixin.qq.com/s/1CbH4b1LQOBNrIJMKysijQ DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking:https://arxiv.org/abs/2210.01776...
Get a GitHub badge TaskDatasetModelMetric NameMetric ValueGlobal RankResultBenchmark Blind DockingPDBbindEQUIBIND+GNINATop-1 RMSD (Med.)4.9# 1 Compare Blind DockingPDBbindP2RANK+SMINATop-1 RMSD (%<2)20.4# 2 Compare Blind DockingPDBbindGNINATop-1 RMSD (Med.)7.7# 2 ...
GitHub - sg-s/DiffDock: Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking 使用 python -m inference \ --protein_path data/1H55E.pdb \ --ligand_description data/ADHP.mol2 \ --out_dir results/1h55 \ ...
Breadcrumbs DiffDock /examples / 6o5u_ligand.sdfTop File metadata and controls Code Blame 154 lines (153 loc) · 4.96 KB Raw 6o5u_ligand -I-interpret- 73 75 0 0 0 0 0 0 0 0999 V2000 108.6730 -18.4700 -7.8360 C 0 0 0 0 0 107.3110 -18.9740 -7.3680 C 0 0 0 0 0...
项目地址github.com/ketatam/Diff INTRODUCTION 导言 蛋白质通过与其他生物分子(如其他蛋白质、核酸或小分子)相互作用来实现其各种生物学功能。这些相互作用的存在与否在一定程度上取决于参与物体的几何和化学互补性。因此,了解单个蛋白质如何形成复合物对于理解蛋白质活性至关重要。在这项工作中,我们专注于刚性蛋白质-...