Simple package for fast molecular similarity searches
☆164Feb 26, 2026Updated this week
Alternatives and similar repositories for FPSim2
Users that are interested in FPSim2 are comparing it to the libraries listed below
Sorting:
- Auto3D generates low-energy conformers from SMILES/SDF☆187Jan 22, 2026Updated last month
- ChEMBL database structure pipelines☆232Nov 24, 2025Updated 3 months ago
- Some useful RDKit functions☆219Jan 12, 2026Updated last month
- Scoring of shape and ESP similarity with RDKit☆233Aug 19, 2025Updated 6 months ago
- 3D pharmacophore signatures and fingerprints☆111May 8, 2025Updated 9 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆276Jan 25, 2026Updated last month
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆224Jan 20, 2026Updated last month
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆196Jan 27, 2022Updated 4 years ago
- Interactive molecule viewer for 2D structures☆249Dec 27, 2025Updated 2 months ago
- A script to run structural alerts using the RDKit and ChEMBL☆157Feb 17, 2026Updated last week
- A Cuda/Thrust implementation of fingerprint similarity searching☆110Jan 24, 2024Updated 2 years ago
- Mordred port in cpp☆54Feb 27, 2025Updated last year
- Descriptor computation(chemistry) and (optional) storage for machine learning☆275Oct 26, 2024Updated last year
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆93Aug 25, 2021Updated 4 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Apr 29, 2020Updated 5 years ago
- ☆13Jul 13, 2019Updated 6 years ago
- Molecular Processing Made Easy.☆529Jun 10, 2024Updated last year
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆38Updated this week
- MoleculeKit: Your favorite molecule manipulation kit☆235Updated this week
- The MinHashed Atom Pair fingerprint of radius 2☆121May 1, 2023Updated 2 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆184Sep 18, 2023Updated 2 years ago
- Explainer for black box models that predict molecule properties☆347May 8, 2025Updated 9 months ago
- add-on to plotly which show molecule images on mouseover!☆261Apr 10, 2024Updated last year
- Interface for AutoDock, molecule parameterization☆340Updated this week
- ChEMBL Similarity Search☆18Nov 28, 2020Updated 5 years ago
- active learning for accelerated high-throughput virtual screening☆201Jun 15, 2024Updated last year
- Interaction Fingerprints for protein-ligand complexes and more☆477Feb 22, 2026Updated last week
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆830May 17, 2025Updated 9 months ago
- psi4+RDKit☆106May 13, 2025Updated 9 months ago
- a molecular descriptor calculator☆458Feb 7, 2024Updated 2 years ago
- Write reproducible code for getting and processing ChEMBL☆87Sep 14, 2025Updated 5 months ago
- Molecule Validation and Standardization☆182Apr 16, 2020Updated 5 years ago
- A tool for retrosynthetic planning☆790Dec 9, 2025Updated 2 months ago
- MD pharmacophores and virtual screening☆34Dec 15, 2023Updated 2 years ago
- pythonic interface to virtual screening software☆92Sep 4, 2025Updated 5 months ago
- ☆11Apr 22, 2024Updated last year
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 2 years ago
- scikit-learn classes for molecular vectorization using RDKit☆202Nov 2, 2025Updated 4 months ago
- Practical Cheminformatics Tutorials☆1,190Feb 22, 2026Updated last week