这是一个基 于AutoDock-GPU的自动化批量对接程序，只需输入小分子的smiles结构文档（支持批量输入）并且提供蛋白质的网格文件（maps.fld）即可自动完成小分子预处理，分子对接，结果提取等步骤。This project is an automated batch docking pipeline built on AutoDock-GPU, designed to streamline virtual screening workflows.
☆26Oct 13, 2025Updated last year
Alternatives and similar repositories for BatchDocking--Automated_Workflow_Based_on_AutoDock-GPU
Users that are interested in BatchDocking--Automated_Workflow_Based_on_AutoDock-GPU are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Highly parallel molecular docking pipeline using Vina-GPU (dockerized) + AutoDock Vina CPU☆19Nov 19, 2024Updated last year
- An accurate and universal protein-small molecule batch docking solution using Autodock Vina☆16Oct 19, 2026Updated last week
- ☆17Jan 10, 2024Updated 2 years ago
- Profiler for metagenomics based on NGLess☆14Feb 22, 2024Updated 2 years ago
- ☆10Mar 12, 2023Updated 3 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- A collection of R scripts covering the entire analysis workflow for single-cell RNA sequencing (scRNA-seq).☆40Aug 10, 2026Updated 2 months ago
- ☆21Dec 5, 2024Updated last year
- ☆32May 2, 2024Updated 2 years ago
- ☆14Nov 13, 2023Updated 2 years ago
- ☆11Jul 9, 2024Updated 2 years ago
- Python3 translation of AutoDockTools☆144May 31, 2024Updated 2 years ago
- ☆10Apr 27, 2025Updated last year
- A Python spider for TCMSP☆44Feb 24, 2026Updated 8 months ago
- ☆14Jul 28, 2026Updated 3 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- This repository contains code for the evaluation of epithelial-to-mesenchymal transition states in cancer.☆13Jan 24, 2023Updated 3 years ago
- Python scripts to convert CGenFF stream files to GROMACS format☆57Apr 27, 2026Updated 6 months ago
- Contributed and additional nodes for maize☆23Feb 18, 2026Updated 8 months ago
- ☆12Aug 2, 2020Updated 6 years ago
- Autodock/Vina plugin for PyMol by Daniel Seeliger☆28Oct 23, 2017Updated 9 years ago
- 上海科技大学非官方Latex模版库☆17Apr 12, 2018Updated 8 years ago
- 该存储库，主要存放根据自己所掌握的NGS差异表达分析技术方法为主，具体的实验以及方案设计等将不会存放在此存储库。☆15May 19, 2020Updated 6 years ago
- ☆38Sep 29, 2026Updated last month
- 自用的中文latex模板、latex课程报告模板☆17Jan 5, 2020Updated 6 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- The source code for the new version of the EMBL-EBI BioSamples database☆16Oct 13, 2026Updated 2 weeks ago
- The codebase for EnzyGen2☆32Apr 20, 2026Updated 6 months ago
- Using traditional machine learning and deep learning methods to predict stuff from TCGA pathology slides.☆18Sep 24, 2018Updated 8 years ago
- ☆13Mar 5, 2024Updated 2 years ago
- ☆24Feb 20, 2025Updated last year
- ☆17Jan 8, 2024Updated 2 years ago
- 毕业设计—中医藏象辨证量化诊断系统☆14Apr 27, 2020Updated 6 years ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆69Dec 6, 2024Updated last year
- Geometric single cell deconvolution☆21Sep 7, 2026Updated last month
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Small collection of random useful perl scripts☆21Jun 23, 2014Updated 12 years ago
- Human Muscle Ageing Cell Atlas☆22Mar 8, 2024Updated 2 years ago
- RA Synovial Single-cell Multimodal Cell Atlas☆22Mar 6, 2024Updated 2 years ago
- Scripts for calculating RESP charges with Gaussian, starting only with .xyz file of your compound. Generate .mol2, .frcmod and .pdb with …☆10Mar 26, 2019Updated 7 years ago
- ☆21Mar 4, 2024Updated 2 years ago
- A script for analysing well tempered metadynamics☆11Apr 8, 2021Updated 5 years ago
- graph generative model for molecule☆42Dec 17, 2019Updated 6 years ago