Open source Java-based chemistry library
☆136Nov 5, 2026Updated this week
Alternatives and similar repositories for openchemlib
Users that are interested in openchemlib are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Interactive data analysis and visualisation with chemical intelligence☆168Oct 30, 2026Updated last week
- JavaScript port of OpenChemLib☆94Updated this week
- Algorithmic inversion of extended connectivity fingerprints (ECFP)☆25Sep 21, 2024Updated 2 years ago
- This repository provides the scripts to generate and analyze the LOBSTER dataset of small molecule superpositions. The dataset is availab…☆12Nov 18, 2024Updated last year
- The Chemical Data Processing Toolkit☆128Updated this week
- 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.
- LillyMol Public Code☆18Updated this week
- gpu implementation mopac☆16Updated this week
- Interaction Fingerprints for protein-ligand complexes and more☆554Updated this week
- substructure search in large combinatorial spaces using openchemlib☆23Updated this week
- ☆102Aug 23, 2024Updated 2 years ago
- Systemic Evolutionary Chemical Space Exploration for Drug Discovery☆90Sep 2, 2025Updated last year
- ☆19Jul 3, 2024Updated 2 years ago
- Scoring of shape and ESP similarity with RDKit☆239Aug 19, 2025Updated last year
- ☆101Feb 24, 2025Updated 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.
- Interface for AutoDock, molecule parameterization☆390Updated this week
- NISPO: Nomenclature Inference for Structures, Powered by OPSIN☆21Aug 23, 2026Updated 2 months ago
- ☆33May 25, 2026Updated 5 months ago
- A molecular identifier and descriptor for all domains of chemistry.☆26Oct 20, 2026Updated 2 weeks ago
- 3D pharmacophore signatures and fingerprints☆119May 8, 2025Updated last year
- ☆90Jul 19, 2023Updated 3 years ago
- Documenting a subset of the SMILES language.☆13Jun 23, 2022Updated 4 years ago
- ☆58Jan 15, 2026Updated 9 months ago
- Wikipedia chemical structure explorer☆61Updated this week
- 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.
- Synthetic Bayesian Classification☆49Jan 18, 2021Updated 5 years ago
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆13Dec 19, 2017Updated 8 years ago
- Main InChI repository☆120Updated this week
- Simple RDKit molecule editor GUI using PySide☆181May 3, 2026Updated 6 months ago
- ☆32Oct 20, 2026Updated 2 weeks ago
- Scripts for protonating proteins and ligands☆19Sep 21, 2026Updated last month
- A repository to keep code for interaction frequency work going forwards.☆11Mar 21, 2022Updated 4 years ago
- McDock: Simple Monte Carlo docking algorithm in C++☆11Feb 10, 2017Updated 9 years ago
- Generation of visualization dashboards for reaction networks in AutoMeKin, including networks, energies, molecular models and profiles, b…☆10Sep 1, 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.
- Library for processing molecules and reactions in python way☆56Updated this week
- Open Parser for Systematic IUPAC Nomenclature. Chemical name to structure conversion☆247Updated this week
- rDock is a fast and versatile Open Source docking program that can be used to dock small molecules against proteins and nucleic acids. It…☆79Jul 1, 2026Updated 4 months ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆117Dec 5, 2025Updated 11 months ago
- UROP Project @ Coley Group☆27Jan 22, 2023Updated 3 years ago
- Clickable PDB statistics: synchrotrons and MX software☆11Oct 30, 2025Updated last year
- Open-source tool for synthons-based library design.☆91Jan 8, 2025Updated last year