Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparisons of molecules represented by binary fingerprints or real number descriptors.
☆60Nov 12, 2025Updated 5 months ago
Alternatives and similar repositories for iSIM
Users that are interested in iSIM are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Cheminformatics package from the Miranda-Quintana group to identify activity cliffs in efficent ways☆13Apr 23, 2025Updated last year
- BitBIRCH clustering algorithm☆127Oct 21, 2025Updated 6 months ago
- Fanpy is a free and open-source Python library for developing and testing multideterminant wavefunctions and related ab initio methods in…☆21Apr 24, 2026Updated last week
- MDANCE: O(N) clustering for molecular dynamics. Process 1.5M frames in 40min. 8 specialized algorithms.☆122Feb 17, 2026Updated 2 months ago
- protein structure prediction with precision☆27May 14, 2024Updated last year
- 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.
- ☆43Mar 18, 2022Updated 4 years ago
- BitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-throughput clustering of huge molecular libraries☆116Updated this week
- A Python package for processing molecules with RDKit in scikit-learn☆219Apr 24, 2026Updated last week
- Estimating Nucleophilicity and Electrophilicity with Automated Quantum Chemistry-Based Computations of Methyl Affinities☆13Oct 21, 2024Updated last year
- Mordred port in cpp☆54Feb 27, 2025Updated last year
- A package for calling DEL selections and running data analysis on the results☆15Apr 24, 2026Updated last week
- Thompson Sampling☆79May 7, 2025Updated 11 months ago
- AutoCorrelation of Pharmacophore Features☆15Mar 6, 2023Updated 3 years ago
- Enhanced Thompson Sampling☆12Apr 14, 2025Updated last year
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆297Feb 22, 2026Updated 2 months ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆54Oct 15, 2024Updated last year
- scikit-learn classes for molecular vectorization using RDKit☆202Nov 2, 2025Updated 6 months ago
- Curate datasets with ease.☆32Sep 19, 2024Updated last year
- Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints (ECFPs)☆10Feb 13, 2025Updated last year
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆39Dec 27, 2023Updated 2 years ago
- ☆37Jan 26, 2026Updated 3 months ago
- fastsolv python package, website, and paper code☆46Aug 27, 2025Updated 8 months ago
- ☆105Feb 15, 2024Updated 2 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Automatic Retrieval and ClusTering of Interfaces in Complexes from 3D structural information☆32Jan 22, 2026Updated 3 months ago
- The Chemical Data Processing Toolkit☆117Apr 24, 2026Updated last week
- In the current repository, I will try to compile the sources of Cheminformatics that can be helpful for anyone that needs them☆32Feb 17, 2025Updated last year
- ☆23Aug 25, 2023Updated 2 years ago
- Converts clipboard content to smiles and much more☆65Jun 6, 2024Updated last year
- ☆57May 9, 2025Updated 11 months ago
- RDKit integration to SQLAlchemy☆10Oct 6, 2020Updated 5 years ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆171Updated this week
- Scaffold decoration and fragment linking with chemical language models and RL☆27Mar 24, 2025Updated last year
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Interactive molecule viewer for 2D structures☆253Dec 27, 2025Updated 4 months ago
- PandaDock: Physics based Molecular Docking with GNN Scoring☆95Feb 25, 2026Updated 2 months ago
- A Python library for benchmarking uncertainty estimation and quantification methods for Machine Learning models predictions.☆44Updated this week
- ☆18Sep 16, 2024Updated last year
- Tutorials and additional documentation for the WESTPA suite☆16Oct 20, 2025Updated 6 months ago
- Chemical reaction data & benchmarks. Extraction and cleaning of data from Open Reaction Database (ORD)☆124Jul 14, 2025Updated 9 months ago
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆155Mar 31, 2026Updated last month