A Fast Chemical Graph Generator
☆97Mar 5, 2026Updated 4 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☆233Jul 3, 2026Updated 2 weeks ago
- A python package for chemical space visualization.☆155Jun 1, 2026Updated last month
- A molecular identifier and descriptor for all domains of chemistry.☆26Dec 23, 2025Updated 6 months ago
- MAYGEN is an open source chemical structure generator based on the orderly graph generation method.☆56May 1, 2025Updated last year
- Materials from the (virtual) 2021 RDKit UGM☆38Oct 22, 2021Updated 4 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- Interactive molecule viewer for 2D structures☆256Dec 27, 2025Updated 6 months ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆70Mar 27, 2023Updated 3 years ago
- Molecular Processing Made Easy.☆542May 20, 2026Updated 2 months ago
- Chemoinformatics toolkit with support for inorganic molecules☆46Oct 9, 2025Updated 9 months ago
- Make valid molecular graphs!☆23Mar 8, 2024Updated 2 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆44Apr 5, 2024Updated 2 years ago
- A simple molecule fragmentation method.☆42Oct 20, 2023Updated 2 years ago
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆88Aug 5, 2024Updated last year
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Molecular bloom filter tool☆130Mar 23, 2026Updated 3 months ago
- add-on to plotly which show molecule images on mouseover!☆263Mar 17, 2026Updated 4 months ago
- Workflow for CONNectivity preserving Geometry Optimization☆11Sep 2, 2021Updated 4 years ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆856May 17, 2025Updated last year
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆28Feb 11, 2026Updated 5 months ago
- Converts an xyz file to an RDKit mol object☆300Jan 22, 2025Updated last year
- Make a bunch of molecules☆98Nov 22, 2024Updated last year
- Open-source tool for synthons-based library design.☆89Jan 8, 2025Updated last year
- Deprecated, visit chembience/core for further develompment. (A Docker-based, cloudable platform for the development of chemoinformatics-c…☆47May 27, 2026Updated last month
- 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.
- Algorithmic inversion of extended connectivity fingerprints (ECFP)☆24Sep 21, 2024Updated last year
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆39Jul 7, 2026Updated last week
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆35Aug 10, 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
- Contains relevant project files to publicly available tautomer database "Tautobase"☆23Nov 8, 2022Updated 3 years ago
- RDKit Made Idiomatic for Rust☆27Mar 13, 2026Updated 4 months ago
- Old development repository (outdated)☆14Aug 27, 2018Updated 7 years ago
- Python-based Informatics Kit for Analysing Chemical Units☆76Feb 18, 2026Updated 5 months ago
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆24Dec 8, 2020Updated 5 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- A fully featured ASE calculator for xTB☆25Oct 21, 2024Updated last year
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- BioMetAll is a command line application to allow the identification of metal-binding sites in proteins from backbone preorganization.☆13Jun 9, 2026Updated last month
- Thermal and photochemical reaction path optimization and discovery☆79Updated this week
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆46Apr 28, 2026Updated 2 months 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…☆26Nov 6, 2025Updated 8 months ago
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 4 years ago