A CDK-based library for generating Scaffold Trees and Scaffold Networks
☆13Oct 26, 2023Updated 3 years ago
Alternatives and similar repositories for ScaffoldGenerator
Users that are interested in ScaffoldGenerator are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Implementation of SCINS☆17Nov 6, 2024Updated 2 years ago
- ☆12Sep 11, 2025Updated last year
- ☆13Nov 15, 2020Updated 5 years ago
- Drug-Likeness☆16Dec 11, 2022Updated 3 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 5 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.
- Paper for release☆11Sep 24, 2021Updated 5 years ago
- Some demos using Nvidia RAPIDS for Cheminformatics☆14Aug 17, 2020Updated 6 years ago
- ☆12Jul 5, 2024Updated 2 years ago
- Data repository for pkasolver☆13Mar 28, 2022Updated 4 years ago
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 3 years ago
- Prediction of compound synthesis accessibility bashed on reaction knowledge graph☆17May 24, 2022Updated 4 years ago
- ☆23Apr 7, 2023Updated 3 years ago
- cime public repository☆32Jan 12, 2023Updated 3 years ago
- Supporting Information of Publications☆14Mar 24, 2019Updated 7 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- RDKit code for the JCIM article☆17Aug 17, 2013Updated 13 years ago
- This project introduces a novel single-step retrosynthesis approach based on chemical compound substructures and fingerprint descriptors.☆19Mar 31, 2021Updated 5 years ago
- Molecule Sketcher and Fast Parsing of Multiple Compounds to Tables with Y-label Annotation and Name. Even Images to SMIlLES conversion 🧪☆12Jul 16, 2025Updated last year
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆14Updated this week
- I wrote this simple Python script to automate the application process as I was super busy learning PS5 FIFA tricks & practicing them duri…☆10Jul 2, 2023Updated 3 years ago
- PKSmart: Predicting PK properties using Chemical Structures☆24Sep 26, 2025Updated last year
- ☆17Jun 12, 2026Updated 4 months ago
- Generative RNN for molecule de novo design☆20Jan 21, 2022Updated 4 years ago
- Code associated with "A Deep-Learning View of Chemical Space Designed to Facilitate Drug Discovery"☆24Feb 1, 2022Updated 4 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.
- ☆26Oct 24, 2026Updated 2 weeks ago
- Source code and documentation of a specialized computer assisted synthesis planning (CASP) tool used for the deconstruction of ring syste…☆13May 25, 2020Updated 6 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆39Dec 27, 2023Updated 2 years ago
- Evaluation of Reinforcement Learning in Transformer-based Molecular Design☆11Mar 11, 2024Updated 2 years ago
- The present study is finalised to determine the most advanced models in the literature capable of producing new high-quality molecules st…☆10Aug 31, 2021Updated 5 years ago
- Scripts to calculate fingerprints and simiilarity matrices for natural product databases.☆25Apr 3, 2024Updated 2 years ago
- ☆11Apr 22, 2024Updated 2 years ago
- MOlecule fRagmenTAtion fRamework☆37Updated this week
- Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints (ECFPs)☆10Feb 13, 2025Updated last year
- 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.
- Scaffold decoration and fragment linking with chemical language models and RL☆28Mar 24, 2025Updated last year
- App for serotonergic targets☆12Jan 8, 2026Updated 9 months ago
- Code and analyses related to the ExaLearn drug design efforts☆11Sep 30, 2020Updated 6 years ago
- CPSign - an open source modeling software made for QSAR, written in Java☆16Sep 9, 2026Updated last month
- Scripts to perform analysis in Agreement between two large pan-cancer CRISPR-Cas9 gene dependency datasets☆13Dec 5, 2019Updated 6 years ago
- Binding Affinity Prediction using Deep learning models☆12Jun 9, 2021Updated 5 years ago
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆24Aug 22, 2022Updated 4 years ago