A Fast Chemical Graph Generator
☆95Mar 5, 2026Updated 2 months ago
Alternatives and similar repositories for surge
Users that are interested in surge 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 Python package for calculating molecular features☆225Updated this week
- A python package for chemical space visualization.☆152Apr 6, 2026Updated last month
- Materials from the (virtual) 2021 RDKit UGM☆38Oct 22, 2021Updated 4 years ago
- A molecular identifier and descriptor for all domains of chemistry.☆26Dec 23, 2025Updated 4 months ago
- MAYGEN is an open source chemical structure generator based on the orderly graph generation method.☆54May 1, 2025Updated last year
- 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.
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- Interactive molecule viewer for 2D structures☆254Dec 27, 2025Updated 4 months ago
- Molecular Processing Made Easy.☆534Jun 10, 2024Updated last year
- Make valid molecular graphs!☆23Mar 8, 2024Updated 2 years ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆66Mar 27, 2023Updated 3 years ago
- Chemoinformatics toolkit with support for inorganic molecules☆45Oct 9, 2025Updated 7 months ago
- Molecular bloom filter tool☆129Mar 23, 2026Updated last month
- Given an RDKit molecule that does not sanitise, correct it until it does☆44Apr 5, 2024Updated 2 years ago
- Workflow for CONNectivity preserving Geometry Optimization☆11Sep 2, 2021Updated 4 years ago
- 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.
- A simple molecule fragmentation method.☆42Oct 20, 2023Updated 2 years ago
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆87Aug 5, 2024Updated last year
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆28Feb 11, 2026Updated 3 months ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆843May 17, 2025Updated last year
- add-on to plotly which show molecule images on mouseover!☆263Mar 17, 2026Updated 2 months ago
- Make a bunch of molecules☆98Nov 22, 2024Updated last year
- Converts an xyz file to an RDKit mol object☆300Jan 22, 2025Updated last year
- A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.☆47Jun 4, 2025Updated 11 months ago
- RDKit Made Idiomatic for Rust☆25Mar 13, 2026Updated 2 months ago
- 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.
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Aug 10, 2022Updated 3 years ago
- Open-source tool for synthons-based library design.☆89Jan 8, 2025Updated last year
- Algorithmic inversion of extended connectivity fingerprints (ECFP)☆24Sep 21, 2024Updated last year
- Contains relevant project files to publicly available tautomer database "Tautobase"☆23Nov 8, 2022Updated 3 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆134Aug 13, 2024Updated last year
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆23Dec 8, 2020Updated 5 years ago
- AstraZeneca add-ons to Orange.☆23Jun 15, 2020Updated 5 years ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆38Mar 5, 2026Updated 2 months ago
- Automated Complex Generator☆14Dec 16, 2024Updated 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.
- Python-based Informatics Kit for Analysing Chemical Units☆75Feb 18, 2026Updated 3 months ago
- Old development repository (outdated)☆14Aug 27, 2018Updated 7 years ago
- Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…☆24Nov 6, 2025Updated 6 months ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆46Apr 28, 2026Updated 3 weeks ago
- Thermal and photochemical reaction path optimization and discovery☆76May 11, 2024Updated 2 years ago
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 3 years ago