Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.
☆35Jan 2, 2021Updated 5 years ago
Alternatives and similar repositories for tutorials
Users that are interested in tutorials are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Alignment-free 3D molecular shape descriptors based on spectral and diffusion geometry. Provides tools for computing Laplace-Beltrami spe…☆12Jan 21, 2019Updated 7 years ago
- Shape-based alignment of molecules using 3D point-based representation☆26Apr 8, 2026Updated 6 months ago
- ☆13Jul 13, 2019Updated 7 years ago
- Optimization tool for calibrating coarse-grained force fields of lipids, relying on the simultaneous usage of reference AA trajectories (…☆10Jun 6, 2023Updated 3 years ago
- Statistical Analysis of Docking Results and Scoring functions☆21Sep 17, 2026Updated 3 weeks ago
- 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.
- Protein-Ligand Interaction Fingerprints☆21Dec 23, 2020Updated 5 years ago
- RxDock is a fork of rDock. Note: the latest code is under development. Please do git checkout patched-rdock after clone if you want patch…☆77Aug 23, 2022Updated 4 years ago
- MolEnc: a molecular encoder using rdkit and OCaml.☆21May 12, 2026Updated 4 months ago
- Python optimisation of atomistic ligand charges to maximize receptor binding affinity☆12Aug 3, 2020Updated 6 years ago
- Use UCSF Chimera Python API in a standard interpreter☆59Mar 28, 2019Updated 7 years ago
- Containerised components for cheminformatics and computational chemistry☆36May 23, 2023Updated 3 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- GaudiMM: A modular optimization platform for molecular design☆32May 10, 2024Updated 2 years ago
- Code and resources for the EPSRC BioSimSpace project.☆78Sep 1, 2025Updated 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.
- Resources for Learning Cheminformatics with the RDKit☆19Apr 7, 2019Updated 7 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Feb 5, 2020Updated 6 years ago
- Control PyMOL sessions via IPython☆61Nov 3, 2022Updated 3 years ago
- Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score☆11Oct 23, 2018Updated 7 years ago
- Modeling the effects of mutations in proteins using PyRosetta☆27Jan 26, 2018Updated 8 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆47May 3, 2021Updated 5 years ago
- A place to store and edit the lab handbook for UCL courses that involve the use of open source tools in molecular docking.☆29Aug 9, 2022Updated 4 years ago
- Practical Cheminformatics Blog Posts☆73Feb 10, 2026Updated 8 months ago
- screenlamp is a Python toolkit for hypothesis-driven virtual screening☆24Mar 19, 2018Updated 8 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.
- 3D pharmacophore signatures and fingerprints☆119May 8, 2025Updated last year
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆31Dec 30, 2022Updated 3 years ago
- Materials from the Intro to the RDKit tutorial at AIDD 2021☆21Oct 19, 2021Updated 4 years ago
- 3D ligand-based pharmacophore modeling☆56Apr 18, 2026Updated 5 months ago
- ☆51Oct 8, 2020Updated 6 years ago
- MD trajectory analysis using protein-ligand Interaction Fingerprints☆78Sep 7, 2026Updated last month
- Implementation grünif.ai: Interactive multi-parameter optimization of molecules in a continuous vector space☆31Jan 5, 2023Updated 3 years ago
- A repo for analysis of ensembles of protein-ligand complexes☆30Sep 30, 2026Updated last week
- Generate images of molecules and their properties for use in presentations and reports☆44Jul 21, 2022Updated 4 years 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.
- ☆24Jan 16, 2024Updated 2 years ago
- source code for deppHop☆36Aug 19, 2022Updated 4 years ago
- ☆10Feb 18, 2020Updated 6 years ago
- MoleculeKit: Your favorite molecule manipulation kit☆248Updated this week
- MMTSB Tool Set☆33Jan 26, 2026Updated 8 months ago
- Argenomic is a quality-diversity (or illumination) algorithm for optimization of small organic molecules.☆17Apr 9, 2024Updated 2 years ago
- ☆54Jan 17, 2026Updated 8 months ago