A Python program for QM/MM Simulations based on the Perturbed Matrix Method
☆27Oct 17, 2023Updated 3 years ago
Alternatives and similar repositories for PyMM
Users that are interested in PyMM are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Computational toolbox for virtual High Throughput Screening☆11Jul 11, 2023Updated 3 years ago
- Some ideas on methods for comparing classification models☆10May 17, 2020Updated 6 years ago
- Identifies relevant ligands in the PDB☆10Oct 24, 2026Updated last week
- ☆11Oct 18, 2019Updated 7 years ago
- We provide a set of scripts to calculate native contacts from a MD. Native contacts are determined according to the overlap and rCSU appr…☆16Jul 2, 2024Updated 2 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.
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆77Jun 30, 2026Updated 4 months ago
- ☆14Oct 9, 2024Updated 2 years ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 3 years ago
- ☆15Dec 4, 2023Updated 2 years ago
- Python code to run Supervised Molecular Dynamics (SuMD) simulations☆16Apr 24, 2024Updated 2 years ago
- AI-powered Virtual Screening☆94Jun 23, 2023Updated 3 years ago
- Quantum Chemistry Teaching Labs and Exercises☆12Aug 16, 2022Updated 4 years ago
- SE(3)-equivariant point cloud networks for virtual screening☆11Nov 1, 2022Updated 3 years ago
- ☆35May 31, 2023Updated 3 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.
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆179Updated this week
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆31Jun 3, 2024Updated 2 years ago
- App for serotonergic targets☆12Jan 8, 2026Updated 9 months ago
- Structural optimization of drug molecules by generative deep learning.☆17Apr 9, 2026Updated 6 months ago
- PDB-CAT aims to automatically categorize the mmCIF PDB structures based on the type of interaction between atoms in the protein and the l…☆16Oct 6, 2026Updated 3 weeks ago
- ☆12Dec 19, 2022Updated 3 years ago
- TarPass, a benchmark for target-aware de novo molecular generation.☆16Sep 23, 2026Updated last month
- ☆29May 5, 2025Updated last year
- ☆126Feb 4, 2026Updated 8 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Computational Chemistry Workflows☆57Jul 19, 2022Updated 4 years ago
- ☆14Mar 15, 2025Updated last year
- ☆20Nov 10, 2021Updated 4 years ago
- ☆15Jul 5, 2022Updated 4 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆23Jun 30, 2025Updated last year
- MEGADOCK on Google Colaboratory☆20Oct 2, 2023Updated 3 years ago
- Calculation of interatomic interactions in molecular structures☆145Sep 3, 2024Updated 2 years ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆90Jan 8, 2025Updated last year
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆154Jan 13, 2026Updated 9 months ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆72Jul 5, 2026Updated 3 months ago
- ☆16Feb 9, 2026Updated 8 months ago
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Nov 12, 2022Updated 3 years ago
- A PyMOL plugin with accompanying Docker image for kinase inhibitor binding and affinity prediction☆12Jun 3, 2024Updated 2 years ago
- Open-source Deep Learning Framework for Allosteric Pocket Prediction☆17Jul 31, 2026Updated 2 months ago
- Open source code for DyScore☆20Jan 9, 2023Updated 3 years ago
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆21Sep 25, 2024Updated 2 years ago