Python 3 fork for the preparation scripts contained in AutoDockTools
☆20Aug 12, 2021Updated 4 years ago
Alternatives and similar repositories for autodocktools-prepare-py3k
Users that are interested in autodocktools-prepare-py3k are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Python3 translation of AutoDockTools☆145May 31, 2024Updated 2 years ago
- Updated version of Silicos-it's shape-based alignment tool☆47Sep 27, 2025Updated 10 months ago
- Blood–Brain Barrier Penetration Prediction Enhanced by Uncertainty Estimation☆13Feb 24, 2022Updated 4 years ago
- ☆14Jul 5, 2022Updated 4 years ago
- Re-scoring a set of docked ligands with off-the-shelf algorithms to assess utility in virtual screening☆11Oct 13, 2021Updated 4 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- The QED (Quantitative Estimation of Drug-likeness) molecular descriptor to use in combination with RDKit☆14Dec 12, 2022Updated 3 years ago
- Use AutoDock for Ligand-based Virtual Screening☆23Aug 18, 2024Updated last year
- Standalone charge assignment from Espaloma framework.☆47Oct 10, 2025Updated 9 months ago
- A molecule generative model used interaction fingerprint (docking pose) as constraints.☆15Feb 13, 2022Updated 4 years ago
- Identifying silly molecules☆17May 12, 2022Updated 4 years ago
- Implementation of Nvidia's NeuralPlexer, for end-to-end differentiable design of functional small-molecules and ligand-binding proteins, …☆52Nov 20, 2023Updated 2 years ago
- Houses deployable code for the SCORCH scoring function and docking pipeline from the related publication: https://doi.org/10.1016/j.jare.…☆18Nov 29, 2022Updated 3 years ago
- ☆17Nov 14, 2022Updated 3 years ago
- ☆29Mar 16, 2023Updated 3 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Interface for AutoDock, molecule parameterization☆381Jul 10, 2026Updated 2 weeks ago
- A collection of small scripts and utilities that would otherwise float around in other repositories☆15Apr 4, 2025Updated last year
- ☆12Jul 31, 2020Updated 5 years ago
- ☆11Sep 2, 2024Updated last year
- Learning Protein-Ligand Properties with Atomic Environment Vectors☆10Apr 19, 2024Updated 2 years ago
- Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions☆20Nov 28, 2023Updated 2 years ago
- ☆15Dec 4, 2023Updated 2 years ago
- Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted pred…☆25Dec 21, 2017Updated 8 years ago
- Probabilistic Inference for NOvel Therapeutics☆15Feb 5, 2022Updated 4 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Plotting graphs from XVGs generated by GROMACS in Python☆36Dec 16, 2025Updated 7 months ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆62Mar 16, 2023Updated 3 years ago
- ☆22Jan 5, 2025Updated last year
- ☆101Feb 24, 2025Updated last year
- Code for GP-MoLFormer + pair-tuning☆18Sep 18, 2025Updated 10 months ago
- Open Source Implementation of the Unique Ring Families Algorithm (Cheminformatics)☆18Aug 5, 2024Updated last year
- ☆12Aug 30, 2021Updated 4 years ago
- HIPPOS Is PyPLIF On Steroids. A Molecular Interaction Fingerprinting Tool for Docking Results of Autodock Vina and PLANTS☆32Aug 15, 2023Updated 2 years ago
- Few-shot machine learning for low-data drug discovery.☆20Jun 24, 2022Updated 4 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.
- Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations☆21Feb 25, 2026Updated 5 months ago
- A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …☆10Oct 11, 2022Updated 3 years ago
- Force field-inspired molecular representation learning model☆22Sep 26, 2023Updated 2 years ago
- ☆56Nov 24, 2022Updated 3 years ago
- Code for running NEMD simulation on LAMMPS and post-processing the results to compute viscosity☆17Aug 18, 2020Updated 5 years ago
- (Linux and macOS) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆75Aug 3, 2023Updated 2 years ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Oct 22, 2023Updated 2 years ago