Simple package for fast molecular similarity searches
☆181Jul 16, 2026Updated 2 months ago
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.☆301Jun 3, 2026Updated 3 months ago
- Some useful RDKit functions☆239Aug 27, 2026Updated 3 weeks ago
- ChEMBL database structure pipelines☆249Nov 24, 2025Updated 9 months ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- BitBIRCH clustering algorithm☆132Oct 21, 2025Updated 10 months ago
- 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.
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆202Jan 27, 2022Updated 4 years ago
- Open-source tool for synthons-based library design.☆91Jan 8, 2025Updated last year
- Scoring of shape and ESP similarity with RDKit☆239Aug 19, 2025Updated last year
- Descriptor computation(chemistry) and (optional) storage for machine learning☆281Oct 26, 2024Updated last year
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆243Apr 21, 2026Updated 4 months ago
- Molecular Processing Made Easy.☆550Sep 9, 2026Updated last week
- Interaction Fingerprints for protein-ligand complexes and more☆540Updated this week
- A Cuda/Thrust implementation of fingerprint similarity searching☆114Jan 24, 2024Updated 2 years ago
- A python package for chemical space visualization.☆155Aug 20, 2026Updated last month
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Target prediction☆14May 8, 2020Updated 6 years ago
- RDKit related blog posts, notebooks, and data.☆159Aug 25, 2026Updated 3 weeks ago
- Write reproducible code for getting and processing ChEMBL☆95Sep 14, 2025Updated last year
- The MinHashed Atom Pair fingerprint of radius 2☆125May 1, 2023Updated 3 years ago
- a molecular descriptor calculator☆481Feb 7, 2024Updated 2 years ago
- Explainer for black box models that predict molecule properties☆355Apr 1, 2026Updated 5 months ago
- Interactive molecule viewer for 2D structures☆257Dec 27, 2025Updated 8 months ago
- active learning for accelerated high-throughput virtual screening☆213Jun 15, 2024Updated 2 years ago
- Molecule Validation and Standardization☆187Apr 16, 2020Updated 6 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Auto3D generates low-energy conformers from SMILES/SDF☆198Sep 8, 2026Updated last week
- ChEMBL Similarity Search☆19Nov 28, 2020Updated 5 years ago
- Molecular filtering for drug discovery.☆78Sep 9, 2026Updated last week
- CReM: chemically reasonable mutations framework☆287Updated this week
- A script to run structural alerts using the RDKit and ChEMBL☆172Feb 17, 2026Updated 7 months ago
- Interface for AutoDock, molecule parameterization☆385Updated this week
- scikit-learn classes for molecular vectorization using RDKit☆204Nov 2, 2025Updated 10 months ago
- Mordred port in cpp☆58Aug 26, 2026Updated 3 weeks ago
- LillyMol Public Code☆142Aug 28, 2025Updated last year
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆100Aug 25, 2021Updated 5 years ago
- 3D molecular fingerprints☆144Feb 4, 2025Updated last year
- add-on to plotly which show molecule images on mouseover!☆263Updated this week
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆83Updated this week
- A tool for retrosynthetic planning☆894Apr 13, 2026Updated 5 months ago
- 3D pharmacophore signatures and fingerprints☆118May 8, 2025Updated last year
- BitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-throughput clustering of huge molecular libraries☆129Updated this week