reymond-group / mhfpView external linksLinks
Molecular MHFP fingerprints for cheminformatics applications
☆97Feb 16, 2023Updated 3 years ago
Alternatives and similar repositories for mhfp
Users that are interested in mhfp are comparing it to the libraries listed below
Sorting:
- The MinHashed Atom Pair fingerprint of radius 2☆120May 1, 2023Updated 2 years ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Mar 29, 2021Updated 4 years ago
- Protein-Ligand Interaction Fingerprints☆21Dec 23, 2020Updated 5 years ago
- A validating SMILES parser, with support for incomplete SMILES☆29Jan 14, 2025Updated last year
- ☆13Jul 13, 2019Updated 6 years ago
- Matrix factorization and deep learning for molecular property prediction☆13Apr 4, 2019Updated 6 years ago
- RDKit Tools for the IPython Notebook☆46Oct 16, 2018Updated 7 years ago
- Modeling Tanimoto distributions for RDKit☆18Feb 28, 2020Updated 5 years ago
- A lightweight generic cheminformatics toolkit☆19Apr 14, 2016Updated 9 years ago
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆17Oct 4, 2021Updated 4 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆184Sep 18, 2023Updated 2 years ago
- The ATOM Modeling PipeLine (AMPL) is an open-source, modular, extensible software pipeline for building and sharing models to advance in …☆144Jan 29, 2026Updated 2 weeks ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Jul 22, 2021Updated 4 years ago
- RDKit code for the JCIM article☆17Aug 17, 2013Updated 12 years ago
- 3D molecular fingerprints☆140Feb 4, 2025Updated last year
- Atom-in-SMILES tokenizer for SMILES strings.☆42Jul 29, 2024Updated last year
- A Python toolbox to work with molecular similarity☆44Sep 9, 2025Updated 5 months ago
- ☆24Jun 23, 2021Updated 4 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆474Feb 1, 2026Updated 2 weeks ago
- ABC of chemoinformatics☆20Aug 3, 2018Updated 7 years ago
- ☆17Dec 13, 2020Updated 5 years ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆81Apr 13, 2021Updated 4 years ago
- Calculation of interatomic interactions in molecular structures☆85Jan 28, 2026Updated 2 weeks ago
- active learning for accelerated high-throughput virtual screening☆201Jun 15, 2024Updated last year
- ☆11Jan 21, 2019Updated 7 years ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆247Apr 13, 2023Updated 2 years ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆193Jan 27, 2022Updated 4 years ago
- MolEnc: a molecular encoder using rdkit and OCaml.☆20Jan 27, 2026Updated 2 weeks ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆204Jan 24, 2025Updated last year
- ChEMBL Similarity Search☆17Nov 28, 2020Updated 5 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆275Oct 26, 2024Updated last year
- Paper for release☆11Sep 24, 2021Updated 4 years ago
- Target prediction☆13May 8, 2020Updated 5 years ago
- A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.☆46Jun 4, 2025Updated 8 months ago
- ☆10May 6, 2021Updated 4 years ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆52Jun 3, 2020Updated 5 years ago
- Large-scale comparison of machine learning methods for drug target prediction on ChEMBL☆35Sep 7, 2020Updated 5 years ago
- Chemistry-related Python utilities used in the RXN universe☆25Jul 18, 2024Updated last year