Features Based Conformational Clustering of MD trajectories. See details at:
☆10Nov 20, 2025Updated 4 months ago
Alternatives and similar repositories for gmx_clusterByFeatures
Users that are interested in gmx_clusterByFeatures are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Robust and stable clustering of molecular dynamics simulation trajectories.☆19Sep 2, 2022Updated 3 years ago
- Wrapper to protein secondary structure calculation packages☆13Apr 3, 2025Updated last year
- A set of tools for analyzing molecular dynamics simulations☆12Mar 25, 2026Updated 3 weeks ago
- Official Implementation of CompassDock☆21Feb 13, 2026Updated 2 months ago
- ☆11Aug 26, 2024Updated last year
- 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.
- Codebase to accompany the paper A Look Inside the Black Box: Using Graph-Theoretical Descriptors to Interpret a Continuous-Filter Convolu…☆12May 26, 2021Updated 4 years ago
- Compressed Graph Representation for Scalable Molecular Graph Generation☆11Sep 24, 2020Updated 5 years ago
- ☆12Dec 2, 2024Updated last year
- Tutorial on the usage of Rdkit, Pandas, sklearn, machine learning, descriptor calculation, etc.. in the context of bioactivity predictive…☆14Sep 28, 2014Updated 11 years ago
- Tools for creating, analyzing and visualizing Conformation Space Networks☆17Aug 31, 2022Updated 3 years ago
- mirror of https://zhanglab.ccmb.med.umich.edu/EDTSurf/☆10Jun 20, 2023Updated 2 years ago
- Spectral Gap Optimization of Parameters☆18Mar 28, 2020Updated 6 years ago
- Config files for my GitHub profile.☆14Aug 19, 2024Updated last year
- ProQDock is a Protein-Protein docking scoring program that uses high level coordinate driven features compiled and trained by a Support V…☆11Dec 11, 2021Updated 4 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- UQ4DD: Uncertainty Quantification for Drug Discovery☆18Aug 4, 2025Updated 8 months ago
- Tools to calculate descriptors from molecular dynamics and it's application to predict drug resistance.☆15Feb 20, 2023Updated 3 years ago
- ☆16Mar 8, 2024Updated 2 years ago
- Drug-Likeness☆16Dec 11, 2022Updated 3 years ago
- cime public repository☆32Jan 12, 2023Updated 3 years ago
- tricky problems, but smart solutions for Computational Chemistry☆17Sep 18, 2023Updated 2 years ago
- The GB99dms implicit solvent force field for proteins, plus scripts and data☆27Sep 19, 2025Updated 6 months ago
- material for cheminfo tutorial☆13Oct 26, 2023Updated 2 years ago
- Tools, tutorials, and wiki for GROMACS☆21Jul 21, 2020Updated 5 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- The repository contains the data and the codes for the manuscript "Relational graph convolutional networks for predicting blood-brain bar…☆15May 21, 2025Updated 10 months ago
- ☆27Feb 10, 2024Updated 2 years ago
- An Interface-Predicting Language Model for Designing Peptide-Guided Protein Degraders☆16Sep 10, 2024Updated last year
- 3D pharmacophore signatures and fingerprints☆113May 8, 2025Updated 11 months ago
- Colorblind-friendly, perceptually uniform palettes for chimerax☆14Sep 26, 2020Updated 5 years ago
- Weighted Ensemble Data Analysis and Plotting☆27Dec 11, 2025Updated 4 months ago
- Predict multiple protein conformations using sequence clustering and AlphaFold2.☆181Oct 7, 2025Updated 6 months ago
- Neurally-derived Potts models for protein design, inspired by dTERMen☆14Aug 23, 2022Updated 3 years ago
- Design a local part of a protein☆20Jan 12, 2023Updated 3 years ago
- Serverless GPU API endpoints on Runpod - Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Set of useful HADDOCK utility scripts☆57Sep 19, 2025Updated 6 months ago
- ML-based molecular representation models using PyTorch☆16Feb 25, 2026Updated last month
- Mol2vec notebooks for use with Binder service☆29Mar 24, 2018Updated 8 years ago
- MODELLER-based, anchor restrained, Peptide-MHC Modelling pipeline☆28Feb 16, 2026Updated 2 months ago
- Convenience functions for VMD-TCL scripting☆14Apr 3, 2026Updated last week
- ☆10Oct 28, 2022Updated 3 years ago
- Google Colaboratory Notebooks for Computational Biochemistry☆21Jun 15, 2025Updated 10 months ago