Simple package for fast molecular similarity searches
☆176Jul 16, 2026Updated this week
Alternatives and similar repositories for FPSim2
Users that are interested in FPSim2 are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A package to identify matched molecular pairs and use them to predict property changes.☆292Jun 3, 2026Updated last month
- Some useful RDKit functions☆235Jun 1, 2026Updated last month
- ChEMBL database structure pipelines☆245Nov 24, 2025Updated 7 months ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- BitBIRCH clustering algorithm☆130Oct 21, 2025Updated 9 months ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw …☆201Jan 27, 2022Updated 4 years ago
- Scoring of shape and ESP similarity with RDKit☆235Aug 19, 2025Updated 11 months ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆280Oct 26, 2024Updated last year
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆241Apr 21, 2026Updated 3 months ago
- Molecular Processing Made Easy.☆542May 20, 2026Updated 2 months ago
- Interaction Fingerprints for protein-ligand complexes and more☆511Jun 21, 2026Updated last month
- A Cuda/Thrust implementation of fingerprint similarity searching☆113Jan 24, 2024Updated 2 years ago
- A python package for chemical space visualization.☆155Jun 1, 2026Updated last month
- Target prediction☆14May 8, 2020Updated 6 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Write reproducible code for getting and processing ChEMBL☆93Sep 14, 2025Updated 10 months ago
- RDKit related blog posts, notebooks, and data.☆155Jul 1, 2026Updated 2 weeks ago
- The MinHashed Atom Pair fingerprint of radius 2☆124May 1, 2023Updated 3 years ago
- Explainer for black box models that predict molecule properties☆354Apr 1, 2026Updated 3 months ago
- Interactive molecule viewer for 2D structures☆256Dec 27, 2025Updated 6 months ago
- a molecular descriptor calculator☆475Feb 7, 2024Updated 2 years ago
- active learning for accelerated high-throughput virtual screening☆210Jun 15, 2024Updated 2 years ago
- Molecule Validation and Standardization☆187Apr 16, 2020Updated 6 years ago
- Auto3D generates low-energy conformers from SMILES/SDF☆195Jul 11, 2026Updated last week
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Interface for AutoDock, molecule parameterization☆379Jul 10, 2026Updated last week
- Molecular filtering for drug discovery.☆75May 19, 2025Updated last year
- ChEMBL Similarity Search☆19Nov 28, 2020Updated 5 years ago
- CReM: chemically reasonable mutations framework☆275Jul 9, 2026Updated last week
- A script to run structural alerts using the RDKit and ChEMBL☆167Feb 17, 2026Updated 5 months ago
- scikit-learn classes for molecular vectorization using RDKit☆204Nov 2, 2025Updated 8 months ago
- Mordred port in cpp☆56Feb 27, 2025Updated last year
- LillyMol Public Code☆138Aug 28, 2025Updated 10 months ago
- 3D molecular fingerprints☆145Feb 4, 2025Updated last year
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- add-on to plotly which show molecule images on mouseover!☆263Mar 17, 2026Updated 4 months ago
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆80Mar 16, 2026Updated 4 months ago
- 3D pharmacophore signatures and fingerprints☆116May 8, 2025Updated last year
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆70Feb 21, 2024Updated 2 years ago
- BitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-throughput clustering of huge molecular libraries☆125Updated this week
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆1,035Updated this week
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆82Jun 1, 2025Updated last year