☆29Apr 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
- 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.☆28Feb 11, 2026Updated 4 months ago
- AutoGraph: autonomous graph based clustering of metabolite conformations☆12Mar 25, 2022Updated 4 years ago
- 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
- 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.
- ☆29Jun 18, 2026Updated 2 weeks ago
- ☆12Jan 16, 2025Updated last year
- 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
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 2 years ago
- A large benchmark dataset, Blood-Brain Barrier Database (B3DB), complied from 50 published resources.☆81Sep 10, 2025Updated 9 months ago
- A "fairly fast" ISOtope PAttern Calculator for Python☆13Sep 27, 2023Updated 2 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆50Oct 12, 2022Updated 3 years ago
- This workflow includes Quantitative Structure-Activity Relationship (QSAR) models to predict the hERG-related cardiotoxicity of chemicals…☆10Jul 21, 2022Updated 3 years ago
- Smash molecule and obtain significant fragments☆20Jun 17, 2021Updated 5 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.
- ☆29Jun 23, 2023Updated 3 years ago
- ☆28Updated this week
- Kinome-wide structural pocket similarity☆10Dec 26, 2022Updated 3 years ago
- ☆39Aug 4, 2021Updated 4 years ago
- Tandem Mass Spectrum Prediction with Graph Transformers☆100Aug 26, 2024Updated last year
- Code available for the quantitative pharmacophores☆13Sep 7, 2022Updated 3 years ago
- ☆17Feb 13, 2023Updated 3 years ago
- ☆13Sep 8, 2021Updated 4 years ago
- Highly accurate and large-scale collision cross section prediction with graph neural network for compound identification☆18Jun 19, 2023Updated 3 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- PIDGINv4☆13Mar 15, 2022Updated 4 years ago
- Useful functions for working with small molecules☆60Feb 15, 2026Updated 4 months ago
- QM40 is a QMx type of dataset which includes 150K molecules optimized from B3LYP/6-31G(2df,p) level of theory in the Gaussian16 with QM p…☆22Mar 25, 2025Updated last year
- Rocker image for metabolomics data analysis☆13Oct 25, 2025Updated 8 months ago
- ☆12Nov 15, 2020Updated 5 years ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆24Oct 12, 2022Updated 3 years ago
- ChemDataExtractor 2.1 that has been modified for extracting properties of molecular thermally-activated delayed fluorescent (TADF) materi…☆14May 23, 2025Updated last year
- RHermes is a semi-targeted metabolomics package to deeply characterize biological and environmental samples.☆29May 22, 2026Updated last month
- Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions☆11Apr 11, 2021Updated 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.
- ☆11Oct 1, 2021Updated 4 years ago
- ☆29Mar 16, 2023Updated 3 years ago
- Generates consistent PSSM and/or PDB files for protein-protein complexes☆20Jun 26, 2022Updated 4 years ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆12Feb 22, 2024Updated 2 years ago
- EnzyDock: Protein–Ligand Docking of Multiple Reactive States along a Reaction Coordinate in Enzymes☆18Sep 5, 2024Updated last year
- Metal Activity Heuristic of Metalloprotein and Enzymatic Sites (MAHOMES) - Predicts if a protein bound metal ion is enzymatic or non-enzy…☆11Apr 19, 2022Updated 4 years ago
- AstraZeneca add-ons to Orange.☆23Jun 15, 2020Updated 6 years ago