skinnider / NPS-generationView external linksLinks
☆28Apr 11, 2024Updated last year
Alternatives and similar repositories for NPS-generation
Users that are interested in NPS-generation are comparing it to the libraries listed below
Sorting:
- ☆21Mar 27, 2021Updated 4 years ago
- Shows some of the ways molecule generation and optimization can go wrong☆17Jul 6, 2023Updated 2 years ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆28Apr 7, 2025Updated 10 months ago
- Smash molecule and obtain significant fragments☆20Jun 17, 2021Updated 4 years ago
- ☆27Jan 11, 2026Updated last month
- Message Passing Neural Networks for Molecule Property Prediction☆49Oct 12, 2022Updated 3 years ago
- AutoGraph: autonomous graph based clustering of metabolite conformations☆12Mar 25, 2022Updated 3 years ago
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 2 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 5 years ago
- a universal machine learning model for predicting properties of Chemical Compounds☆11Sep 30, 2019Updated 6 years ago
- ☆12Jan 16, 2025Updated last year
- ☆20Feb 2, 2026Updated last week
- Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions☆10Apr 11, 2021Updated 4 years ago
- LipidCreator is a powerful stand alone kick-off tool for targeted lipidomics and a plugin for Skyline. It provides convenient tools to ge…☆11Dec 12, 2025Updated 2 months ago
- Code available for the quantitative pharmacophores☆12Sep 7, 2022Updated 3 years ago
- This package is a python warpper for CFM-ID☆13Aug 26, 2022Updated 3 years ago
- Kinome-wide structural pocket similarity☆10Dec 26, 2022Updated 3 years ago
- ☆29Mar 14, 2021Updated 4 years ago
- A "fairly fast" ISOtope PAttern Calculator for Python☆12Sep 27, 2023Updated 2 years ago
- Repo hosting the MetFrag website