Containerised components for cheminformatics and computational chemistry
☆36May 23, 2023Updated 3 years ago
Alternatives and similar repositories for pipelines
Users that are interested in pipelines are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- These files are meant to accompany "What are our models really telling us? A practical tutorial on avoiding common mistakes when buildin…☆13May 22, 2013Updated 13 years ago
- ☆20Sep 14, 2022Updated 3 years ago
- Protein-Ligand Interaction Fingerprints☆21Dec 23, 2020Updated 5 years ago
- ☆13Oct 21, 2018Updated 7 years ago
- Make valid molecular graphs!☆23Mar 8, 2024Updated 2 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- RDKit Tools for the IPython Notebook☆46Oct 16, 2018Updated 7 years ago
- ☆50Oct 8, 2020Updated 5 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Jan 2, 2021Updated 5 years ago
- MolEnc: a molecular encoder using rdkit and OCaml.☆21May 12, 2026Updated 2 months ago
- A knowledge-based method for determining small molecule binding "hotspots".☆43May 3, 2024Updated 2 years ago
- ChEMBL Similarity Search☆19Nov 28, 2020Updated 5 years ago
- RDKit code for the JCIM article☆17Aug 17, 2013Updated 12 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- A repo for analysis of ensembles of protein-ligand complexes☆30Jun 15, 2026Updated last month
- 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.
- Alignment-free 3D molecular shape descriptors based on spectral and diffusion geometry. Provides tools for computing Laplace-Beltrami spe…☆11Jan 21, 2019Updated 7 years ago
- Simple RDKit molecule editor GUI using PySide☆179May 3, 2026Updated 3 months ago
- Utilities for working with the RDKit☆20Sep 5, 2016Updated 9 years ago
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆18Oct 4, 2021Updated 4 years ago
- Code available for the quantitative pharmacophores☆13Sep 7, 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
- Target prediction☆14May 8, 2020Updated 6 years ago
- Data repository for pkasolver☆13Mar 28, 2022Updated 4 years ago
- AutoCorrelation of Pharmacophore Features☆15Mar 6, 2023Updated 3 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Supporting Information for "Prediction of Organic Compound Aqueous Solubility Using Interpretable Machine Learning"☆13Jun 5, 2023Updated 3 years ago
- Code associated with "A Deep-Learning View of Chemical Space Designed to Facilitate Drug Discovery"☆24Feb 1, 2022Updated 4 years ago
- 3D molecular structure generation for MD simulation☆10May 7, 2026Updated 3 months ago
- Resources for Learning Cheminformatics with the RDKit☆19Apr 7, 2019Updated 7 years ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆144Nov 10, 2025Updated 8 months ago
- Modeling Tanimoto distributions for RDKit☆18Feb 28, 2020Updated 6 years ago
- A library for writing chemical and biological data management systems☆10Oct 24, 2019Updated 6 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆31Dec 30, 2022Updated 3 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Jul 22, 2021Updated 5 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.
- Paper for release☆11Sep 24, 2021Updated 4 years ago
- ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model☆15Nov 8, 2020Updated 5 years ago
- Scripts to calculate fingerprints and simiilarity matrices for natural product databases.☆25Apr 3, 2024Updated 2 years ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- Energy minimization post-processing used in PoseBusters☆14Apr 4, 2025Updated last year
- Adverse Outcome Pathway Ontology☆13Apr 1, 2024Updated 2 years ago
- An integrated web-based platform for molecular descriptor and fingerprint computation☆13Nov 9, 2016Updated 9 years ago