Molecular Annotation and Recognition for Curating Unravelled Structures
☆24Jan 15, 2026Updated 3 months ago
Alternatives and similar repositories for MARCUS
Users that are interested in MARCUS are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- BKChem, a molecular/chemical drawing and editing software, now ported to Python 3☆79Apr 23, 2026Updated last week
- This repository contains the code for https://decimer.ai☆56Nov 3, 2025Updated 6 months ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Oct 21, 2020Updated 5 years ago
- Efficient Sampling of PROTAC-Induced Ternary Complexes☆12Jun 3, 2025Updated 11 months ago
- Documenting a subset of the SMILES language.☆13Jun 23, 2022Updated 3 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Going through a setting up a basic cheminformatics pipeline for the target EGFR☆19Apr 1, 2025Updated last year
- 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
- View chemicals as graphs and perform operations on graphs for predictive chemistry☆30Jan 4, 2026Updated 4 months ago
- This set of essential and valuable microservices is designed to be accessed via API calls to support cheminformatics.☆65Updated this week
- COCONUT (COlleCtion of Open Natural prodUcTs): A comprehensive platform facilitating natural product research by providing data, tools, a…☆54Feb 25, 2026Updated 2 months ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆47Jan 17, 2024Updated 2 years ago
- The graph-convolutional neural network for pka prediction☆99Jan 11, 2024Updated 2 years ago
- A molecular identifier and descriptor for all domains of chemistry.☆26Dec 23, 2025Updated 4 months ago
- An implementation of the Solubility Forecast Index (SFI)☆24Oct 6, 2025Updated 6 months 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.
- ☆46Jul 13, 2025Updated 9 months ago
- DECIMER Image Transformer is a deep-learning-based tool designed for automated recognition of chemical structure images. Leveraging trans…☆360Dec 2, 2025Updated 5 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆29Apr 26, 2026Updated last week
- metabCombiner R Package: Paired Untargeted Metabolomics Feature Matching & Data Concatenation☆13May 29, 2024Updated last year
- ☆21Mar 14, 2023Updated 3 years ago
- Use AutoDock for Ligand-based Virtual Screening☆22Aug 18, 2024Updated last year
- A collection of tools that generate and analyse side-chain rotamer libraries☆10Updated this week
- ☆48Oct 8, 2020Updated 5 years ago
- Converts clipboard content to smiles and much more☆65Jun 6, 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.
- ☆65Oct 24, 2018Updated 7 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- This is the official code of the paper "MolNexTR: a generalized deep learning model for molecular image recognition"☆165Jan 15, 2026Updated 3 months ago
- Automated analysis of LCMS data for high throughput chemistry experiments☆24Dec 15, 2025Updated 4 months ago
- The code corresponding to Predictive Minisci Late Stage Functionalization with Transfer Learning☆12Nov 20, 2024Updated last year
- Graph neural network for predicting NMR chemical shifts☆54May 6, 2022Updated 3 years ago
- Data for Coordination Complexes for the InChI Identifier☆12May 11, 2021Updated 4 years ago
- Large-scale tandem mass spectrum clustering using fast nearest neighbor searching.☆35Feb 12, 2026Updated 2 months ago
- User friendly molecular dynamics simulation combining Modeller, OpenMM and Google Colab: A complete guide☆20Updated this week
- 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.
- The splash, this is the reference documentation☆26Mar 23, 2026Updated last month
- ☆43Apr 21, 2022Updated 4 years ago
- Repository for the EMNLP 2023 Demo Paper "Reaction Miner: An Integrated System for Chemical Reaction Extraction from Textual Data"☆19Jan 27, 2025Updated last year
- Python library for graphics-related maths☆15Sep 30, 2020Updated 5 years ago
- The SimSite3D Software tools are designed to quickly search a database of three dimensional structures, in Protein Data Bank format, with…☆11Oct 18, 2018Updated 7 years ago
- A tool for the perception of chemical bonds via machine learning☆10Nov 15, 2025Updated 5 months ago
- Template-directed automatic generation of transition state structures.☆11Nov 22, 2016Updated 9 years ago