baoilleach / smizipView external linksLinks
An implementation of Roger Sayle's smizip algorithm for short string compression, like SMILES strings
☆11Feb 1, 2025Updated last year
Alternatives and similar repositories for smizip
Users that are interested in smizip are comparing it to the libraries listed below
Sorting:
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 2 years ago
- Hückel model + JAX☆13Oct 13, 2022Updated 3 years ago
- The code corresponding to Predictive Minisci Late Stage Functionalization with Transfer Learning☆12Nov 20, 2024Updated last year
- ☆13Aug 5, 2025Updated 6 months ago
- ☆14May 9, 2018Updated 7 years ago
- A validating SMILES parser, with support for incomplete SMILES☆29Jan 14, 2025Updated last year
- A lightweight generic cheminformatics toolkit☆19Apr 14, 2016Updated 9 years ago
- GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit☆14Jan 25, 2024Updated 2 years ago
- Flask backend for the Pitt Quantum Repository website☆16Apr 16, 2023Updated 2 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆80Jun 1, 2025Updated 8 months ago
- MolEnc: a molecular encoder using rdkit and OCaml.☆20Jan 27, 2026Updated 2 weeks ago
- For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital …☆21May 11, 2023Updated 2 years ago
- ☆20Jan 31, 2021Updated 5 years ago
- ☆17Mar 5, 2023Updated 2 years ago
- Synthetic Bayesian Classification☆49Jan 18, 2021Updated 5 years ago
- Chiral Version of the MinHashed Atom-Pair Fingerprint☆24Dec 20, 2024Updated last year
- Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…☆23Nov 6, 2025Updated 3 months ago
- A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.☆46Jun 4, 2025Updated 8 months ago
- python code for the JUAMI potentiostat☆10Jan 29, 2025Updated last year
- ☆24Jun 23, 2021Updated 4 years ago
- LoQI: Low Energy QM Informed Conformer Generation☆48Nov 5, 2025Updated 3 months ago
- RDKit Made Idiomatic for Rust☆24Dec 9, 2024Updated last year
- Implementation of various machine learning representations for molecules☆25Jan 7, 2022Updated 4 years ago
- ☆27Jul 2, 2025Updated 7 months ago
- Materials from the (virtual) 2021 RDKit UGM☆38Oct 22, 2021Updated 4 years ago
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆27Nov 28, 2024Updated last year
- Reaction SMILES-AA mapping via language modelling☆29Sep 11, 2024Updated last year
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 2 years ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆37Apr 11, 2024Updated last year
- Chemical reaction data cleaning☆31Apr 19, 2022Updated 3 years ago
- Experimental small molecule hydration free energy dataset☆31Mar 29, 2022Updated 3 years ago
- A repo for analysis of ensembles of protein-ligand complexes☆30Jan 22, 2026Updated 3 weeks ago
- Awesome list of the data and AI/ML related projects with direct Life Science Companies participation☆37Sep 13, 2024Updated last year
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- Synthetic Accessibility via Fragment Assembly Generation☆17Feb 1, 2026Updated 2 weeks ago
- ☆35Mar 8, 2024Updated last year
- XPO represents anatomical, cellular, and gene function phenotypes occurring throughout the development of the African frogs Xenopus laevi…☆11Jul 25, 2025Updated 6 months ago
- A scalable and versatile library to generate representations for atomic-scale learning☆83Jan 11, 2024Updated 2 years ago
- A cheminformatics toolkit for Rust.☆77Jun 12, 2021Updated 4 years ago