Wrap up Platform to launch all PELE features. [AdaptivePELE, MSM, LigandGrowing, Glide Rescoring]
☆11Jul 10, 2026Updated 3 months ago
Alternatives and similar repositories for pele_platform
Users that are interested in pele_platform are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.☆13Mar 31, 2026Updated 6 months ago
- FragPELE, a new tool for in silico hit-to-lead drug design, capable of growing a fragment into a core while exploring the protein-ligand …☆38Aug 6, 2021Updated 5 years ago
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆19Oct 27, 2022Updated 4 years ago
- ☆22Oct 16, 2026Updated 2 weeks ago
- AdaptivePELE is a Python package aimed at enhancing the sampling of molecular simulations☆17Jul 1, 2026Updated 3 months 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.
- Enhancing Early Detection of Drug-Induced Liver Injury Through Predicted in vivo and in vitro Data Integration☆23Aug 15, 2025Updated last year
- AdaptiveFlow for Ligand Preparation (AFLP)☆10May 27, 2026Updated 5 months ago
- A script for analysing well tempered metadynamics☆11Apr 8, 2021Updated 5 years ago
- MolWall: "Wall of molecules" interface to see and rate molecules☆13Mar 15, 2023Updated 3 years ago
- ☆16Aug 8, 2025Updated last year
- ☆77Aug 13, 2026Updated 2 months ago
- A Python library for structural cheminformatics☆111Nov 18, 2025Updated 11 months ago
- Skipping the replica exchange ladder with normalizing flows☆13Feb 7, 2024Updated 2 years ago
- paper link: https://jcheminf.biomedcentral.com/articles/10.1186/s13321-022-00643-2☆22Sep 27, 2022Updated 4 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- LamNet: an Alchemical-Path-Aware Graph Neural Network to Accelerate Binding Free Energy Calculation☆14Jul 10, 2025Updated last year
- Fortran example programs for Intro to Computational Physics☆11Jul 12, 2020Updated 6 years ago
- Temperature generator for Replica Exchange MD simulations☆31Dec 14, 2022Updated 3 years ago
- molekel☆10Oct 4, 2026Updated 3 weeks ago
- Compare optimized geometries and energies from various force fields with respect to a QM reference.☆14Apr 19, 2021Updated 5 years ago
- ☆19Jul 8, 2022Updated 4 years ago
- GaudiMM: A modular optimization platform for molecular design☆32May 10, 2024Updated 2 years ago
- Repository for the 2024 OpenFE industry benchmark efforts☆48Aug 26, 2026Updated 2 months ago
- MolModa provides a secure, accessible environment where users can perform molecular docking entirely in their web browsers.☆23Aug 6, 2026Updated 2 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆61Mar 16, 2023Updated 3 years ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆29Dec 4, 2024Updated last year
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆68Oct 21, 2026Updated last week
- Given an RDKit molecule that does not sanitise, correct it until it does☆44Apr 5, 2024Updated 2 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Apr 16, 2026Updated 6 months ago
- Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files☆16Oct 21, 2015Updated 11 years ago
- ML-guided visual inspection for molecular docking☆22Jun 3, 2025Updated last year
- A high throughput automated drug discovery pipeline.☆30Mar 16, 2018Updated 8 years ago
- Partial Charge assignment for Molecular Dynamics☆24Aug 11, 2026Updated 2 months 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.
- a Python library and CLI for the molecular dynamics simulation package Q☆21Nov 29, 2023Updated 2 years ago
- AI/ML Based QSAR Modeling and Translation to Deployable QSAR WebApps☆23Oct 26, 2025Updated last year
- A Django app to pass dynamic content to R-Shiny applications☆15Jan 12, 2020Updated 6 years ago
- ☆61May 9, 2025Updated last year
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30May 12, 2022Updated 4 years ago
- Gromacs molecular dynamics simulation analysis scripts☆10Apr 5, 2022Updated 4 years ago
- Versatile Molecular Editing via Multimodal and Group-optimized Generative Learning☆26May 22, 2025Updated last year