These files are meant to accompany "What are our models really telling us? A practical tutorial on avoiding common mistakes when building predictive models"
☆13May 22, 2013Updated 12 years ago
Alternatives and similar repositories for cheminformaticsbook
Users that are interested in cheminformaticsbook are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- MolEnc: a molecular encoder using rdkit and OCaml.☆20Mar 10, 2026Updated 2 weeks ago
- Containerised components for cheminformatics and computational chemistry☆36May 23, 2023Updated 2 years ago
- ☆20Jan 31, 2023Updated 3 years ago
- Practical Cheminformatics Blog Posts☆70Feb 10, 2026Updated last month
- Supporting Information of Publications☆14Mar 24, 2019Updated 7 years ago
- 3D molecular structure generation for MD simulation☆10Apr 29, 2020Updated 5 years ago
- A library to perform targeted free energy perturbation with normalizing flows.☆10Sep 1, 2025Updated 6 months ago
- ☆16Oct 28, 2019Updated 6 years ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆12Feb 22, 2024Updated 2 years ago
- ☆13Aug 5, 2025Updated 7 months ago
- ChEMBL Similarity Search☆18Nov 28, 2020Updated 5 years ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆28Feb 11, 2026Updated last month
- PIDGINv4☆13Mar 15, 2022Updated 4 years ago
- A collection of molecular modelling tools for UCSF Chimera☆18Mar 26, 2019Updated 6 years ago
- Contact map analysis for biomolecules; based on MDTraj☆48Jan 25, 2026Updated last month
- Drug-Likeness☆16Dec 11, 2022Updated 3 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆40Jul 6, 2021Updated 4 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 5 years ago
- Shows some of the ways molecule generation and optimization can go wrong☆17Jul 6, 2023Updated 2 years ago
- MaPhi is a program written in python for Linux, which compute descriptors for a set of molecules for chemoinformatics studies.☆14Jan 27, 2023Updated 3 years ago
- ☆10Sep 25, 2019Updated 6 years ago
- ☆17Feb 8, 2024Updated 2 years ago
- ☆49Oct 8, 2020Updated 5 years ago
- ☆12Oct 21, 2018Updated 7 years ago
- ☆17Feb 13, 2023Updated 3 years ago
- Resources for Learning Cheminformatics with the RDKit☆19Apr 7, 2019Updated 6 years ago
- RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening☆49Dec 30, 2018Updated 7 years ago
- Yet another ML method comparison☆16Nov 20, 2022Updated 3 years ago
- ☆77Aug 3, 2023Updated 2 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Mar 29, 2021Updated 4 years ago
- Data repository for pkasolver☆12Mar 28, 2022Updated 3 years ago
- The Plotly JupyterLab Distribution☆11Jan 27, 2025Updated last year
- AI for discovering 100% valid drug like molecules, a combination of VAE-JTNN and bayesian optimization, an optimized Python 3 Version of …☆53Mar 30, 2020Updated 5 years ago
- Useful functions for working with small molecules☆58Feb 15, 2026Updated last month
- Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted pred…☆24Dec 21, 2017Updated 8 years ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆30Dec 1, 2024Updated last year
- Protein-Ligand Interaction Fingerprints☆21Dec 23, 2020Updated 5 years ago
- RDKit related blog posts, notebooks, and data.☆153Jan 24, 2026Updated 2 months ago
- ☆66Feb 16, 2021Updated 5 years ago