Containerised components for cheminformatics and computational chemistry
☆36May 23, 2023Updated 2 years ago
Alternatives and similar repositories for pipelines
Users that are interested in pipelines are comparing it to the libraries listed below
Sorting:
- These files are meant to accompany "What are our models really telling us? A practical tutorial on avoiding common mistakes when buildin…☆12May 22, 2013Updated 12 years ago
- Protein-Ligand Interaction Fingerprints☆21Dec 23, 2020Updated 5 years ago
- ☆12Oct 21, 2018Updated 7 years ago
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆17Oct 4, 2021Updated 4 years ago
- RDKit code for the JCIM article☆17Aug 17, 2013Updated 12 years ago
- ☆49Oct 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.☆20Jan 27, 2026Updated last month
- ☆17Sep 14, 2022Updated 3 years ago
- RDKit Tools for the IPython Notebook☆46Oct 16, 2018Updated 7 years ago
- RDKit wrapper☆50Apr 9, 2024Updated last year
- Utilities for working with the RDKit☆20Sep 5, 2016Updated 9 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Jul 22, 2021Updated 4 years ago
- Data repository for pkasolver☆12Mar 28, 2022Updated 3 years ago
- A library for writing chemical and biological data management systems☆10Oct 24, 2019Updated 6 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
- ☆11Jan 21, 2019Updated 7 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Mar 29, 2021Updated 4 years ago
- Another Molecular String Representation☆10Feb 14, 2026Updated 2 weeks ago
- ChEMBL Similarity Search☆18Nov 28, 2020Updated 5 years ago
- Modeling Tanimoto distributions for RDKit☆18Feb 28, 2020Updated 6 years ago
- C++/Python Library for Systematic Chemical Space Exploration☆24Dec 21, 2021Updated 4 years ago
- Make valid molecular graphs!☆23Mar 8, 2024Updated last year
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Dec 30, 2022Updated 3 years ago
- A Python package to compute similarities between molecules and structures☆32Aug 13, 2020Updated 5 years ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Feb 15, 2022Updated 4 years ago
- Target prediction☆13May 8, 2020Updated 5 years ago
- Code available for the quantitative pharmacophores☆12Sep 7, 2022Updated 3 years ago
- Supporting Information for "Prediction of Organic Compound Aqueous Solubility Using Interpretable Machine Learning"☆13Jun 5, 2023Updated 2 years ago
- pains filter using rdktit☆10Mar 17, 2015Updated 10 years ago
- Paper for release☆11Sep 24, 2021Updated 4 years ago
- A repo for analysis of ensembles of protein-ligand complexes☆30Jan 22, 2026Updated last month
- 3D ligand-based pharmacophore modeling