☆13Jul 25, 2025Updated 7 months ago
Alternatives and similar repositories for MDAnalysisMolSSIWorkshop-Intermediate2Day
Users that are interested in MDAnalysisMolSSIWorkshop-Intermediate2Day are comparing it to the libraries listed below
Sorting:
- CArbohydrate-Protein Site IdentiFier☆15Aug 22, 2023Updated 2 years ago
- a pipeline for running MD simulations in the presence of probe molecules for druggability assessment☆12Dec 10, 2025Updated 2 months ago
- Materials for 0.5-day MDAnalysis workshops☆14Jul 25, 2025Updated 7 months ago
- Quick and dirty protonation☆18Jun 15, 2022Updated 3 years ago
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆18Nov 14, 2023Updated 2 years ago
- an integrated tool for molecular docking and virtual screening☆77Jun 19, 2025Updated 8 months ago
- Workshop - Analysis of Molecular Dynamics Simulation Using Python☆19Aug 14, 2020Updated 5 years ago
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆19Jun 10, 2023Updated 2 years ago
- SE(3) Equivariant Flow Matching for Property-Guided Conditional Molecular Generation.☆51Jan 23, 2026Updated last month
- Auto-regressive causal language model for molecule (SMILES) and reaction template (SMARTS) generation based on the Hugging Face implement…☆18Jun 1, 2024Updated last year
- A collection of PyMOL plugins to visualize atomic bonds.☆22Sep 2, 2020Updated 5 years ago
- Files and utilities for protein-emoji☆27Nov 4, 2022Updated 3 years ago
- ☆27Updated this week
- ☆65Jul 25, 2025Updated 7 months ago
- Multiscale exploration of informative latent features for accurate deep eutectic solvents viscosity prediction☆10Apr 13, 2025Updated 10 months ago
- ☆30Aug 30, 2023Updated 2 years ago
- Resources for and by the #codingForChemists Discord community!☆10Jun 18, 2023Updated 2 years ago
- 该项目需将多个eis数 据(包含频率、实部、虚部)汇总到一个excel表格中(每个sheet一份数据),可将多个eis数据批量转化为DRT图谱。☆19Sep 19, 2024Updated last year
- a collection of colabs useful for molecular biology☆32Feb 27, 2024Updated 2 years ago
- A collection of Jupyter Notebooks that are designed to teach life science students about deep learning.☆161Sep 9, 2025Updated 5 months ago
- Coding and data materials for the Event Fund AI for Drug Discovery Course☆10Nov 21, 2022Updated 3 years ago
- A lightweight, single header OpenGL engine.☆15Sep 6, 2025Updated 5 months ago
- Open-source stochastic GW software☆13Apr 28, 2025Updated 10 months ago
- Home of the public Martini 3 lipid parameters☆19Sep 29, 2025Updated 5 months ago
- PandaDock: Physics based Molecular Docking with GNN Scoring☆95Feb 25, 2026Updated last week
- Cloud-based Drug Binding Structure Prediction☆46Feb 9, 2026Updated 3 weeks ago
- A manuscript exploring the effects of taxonomic bias on microbiome differential-abundance analysis.☆12Oct 30, 2023Updated 2 years ago
- ☆10Mar 5, 2025Updated last year
- Automated QSAR based on multiple small molecule descriptors☆44Nov 18, 2024Updated last year
- Home of the Martini 3 Sterol Parameters☆13Oct 10, 2023Updated 2 years ago
- Repeat-injection-based quality control, batch correction, exploration, & data cleaning.☆11Updated this week
- Statistical Mechanics for Chemistry and Biology☆13Feb 25, 2026Updated last week
- This repository gathers the NNAIMGUI code along with some instructions and readme files.☆11Mar 22, 2024Updated last year
- Investigation of Thermal Runaway Models in MCMB Lithium Ion Batteries☆13Aug 27, 2023Updated 2 years ago
- How to start with Jupyter, Python, Libs, Github and Models☆13May 18, 2022Updated 3 years ago
- Automatically exported from code.google.com/p/pyplif☆10Nov 23, 2018Updated 7 years ago
- This package will help you perform a multiple minumum Monte Carlo conformer search as described in Chang et al., 1989. It is built to be …☆32Jan 22, 2026Updated last month
- ☆10Aug 21, 2020Updated 5 years ago
- Session material and solutions for the Beginner's Python course at the AstraZeneca Code Club☆20Jul 20, 2023Updated 2 years ago