☆30Apr 11, 2024Updated 2 years ago
Alternatives and similar repositories for NPS-generation
Users that are interested in NPS-generation are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆21Mar 27, 2021Updated 5 years ago
- ☆12Jun 13, 2025Updated last year
- Shows some of the ways molecule generation and optimization can go wrong☆17Jul 6, 2023Updated 3 years ago
- ☆31Jul 1, 2026Updated 4 months ago
- Automagically resolve the best structure for molecules across several databases from identifiers☆51Oct 28, 2026Updated last week
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- ☆13Aug 5, 2023Updated 3 years ago
- Source code of AllCCS. Prediction function was provided in AllCCS web server (http://allccs.zhulab.cn/).☆10Mar 1, 2022Updated 4 years ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆28Feb 11, 2026Updated 8 months ago
- AutoGraph: autonomous graph based clustering of metabolite conformations☆12Mar 25, 2022Updated 4 years ago
- A large benchmark dataset, Blood-Brain Barrier Database (B3DB), complied from 50 published resources.☆82Sep 10, 2025Updated last year
- 🤖 MetaboT 🍵 is an AI system that accelerates mass spectrometry-(MS) based metabolomics knowledge graph mining☆35May 7, 2026Updated 5 months ago
- Useful functions for working with small molecules☆59Feb 15, 2026Updated 8 months ago
- 2-step approach for transferable retention time prediction☆15Oct 21, 2026Updated 2 weeks ago
- ☆13Jan 16, 2025Updated last year
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- These files are meant to accompany "What are our models really telling us? A practical tutorial on avoiding common mistakes when buildin…☆13May 22, 2013Updated 13 years ago
- A script using RDKit to reproduce the BBB score reported by Gupta.☆11Jul 20, 2021Updated 5 years ago
- A "fairly fast" ISOtope PAttern Calculator for Python☆13Sep 27, 2023Updated 3 years ago
- NPGPT: Natural Product-Like Compound Generation with GPT-based Chemical Language Models☆15Sep 5, 2025Updated last year
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 3 years ago
- Deep cross-model between MS/MS spectra and structures for unknown metabolite identification☆15Dec 11, 2025Updated 10 months ago
- This repository provides an implementation of the DTi2Vec tool, to identify Drug-Target interaction using network embedding and ensemble …☆12Sep 28, 2021Updated 5 years ago
- Smash molecule and obtain significant fragments☆21Jun 17, 2021Updated 5 years ago
- The High Performance Collision Cross Section (HPCCS) is a new software for fast and accurate calculation of CCS for molecular ions. Based…☆17May 11, 2020Updated 6 years 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.
- ☆30Updated this week
- MASS-SPEC ATTENDS TO DE NOVO MOLECULAR GENERATION☆23Sep 23, 2025Updated last year
- Kinome-wide structural pocket similarity☆10Dec 26, 2022Updated 3 years ago
- ☆18Feb 13, 2023Updated 3 years ago
- ☆13Nov 15, 2020Updated 5 years ago
- Scoring Synthesizability of Candidates for Virtual Screening☆12May 27, 2024Updated 2 years ago
- Code available for the quantitative pharmacophores☆13Sep 7, 2022Updated 4 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆52Oct 12, 2022Updated 4 years ago
- Tandem Mass Spectrum Prediction with Graph Transformers☆101Aug 26, 2024Updated 2 years ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- ☆13Aug 20, 2020Updated 6 years ago
- ☆11Aug 3, 2023Updated 3 years ago
- RHermes is a semi-targeted metabolomics package to deeply characterize biological and environmental samples.☆29May 22, 2026Updated 5 months ago
- A structure-informed generative model for metabolite annotation based on MS2 spectra.☆16Aug 21, 2026Updated 2 months ago
- ☆31Jun 23, 2023Updated 3 years ago
- Evidence-grounded skills and software-tool records for scientific AI agents, distilled from method papers by the AgenticScienceBuilder pi…☆16Updated this week
- Code for "De novo molecular design with chemical language models"☆17Nov 10, 2021Updated 4 years ago