ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees.
☆202Jan 27, 2022Updated 4 years ago
Alternatives and similar repositories for ScaffoldGraph
Users that are interested in ScaffoldGraph are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A script to run structural alerts using the RDKit and ChEMBL☆172Feb 17, 2026Updated 7 months ago
- Interaction Fingerprints for protein-ligand complexes and more☆547Updated this week
- ☆180Apr 22, 2022Updated 4 years ago
- Simple package for fast molecular similarity searches☆183Jul 16, 2026Updated 2 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆209Jun 28, 2026Updated 3 months 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.
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆67Sep 5, 2022Updated 4 years ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆244Apr 21, 2026Updated 5 months ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆83May 8, 2020Updated 6 years ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆250Apr 13, 2023Updated 3 years ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆82Apr 13, 2021Updated 5 years ago
- ChEMBL database structure pipelines☆250Nov 24, 2025Updated 10 months ago
- Benchmarks for generative chemistry☆534Feb 11, 2024Updated 2 years ago
- Kinase-focused fragment library☆69Jun 3, 2026Updated 4 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆302Jun 3, 2026Updated 4 months 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.
- ☆51Oct 8, 2020Updated 6 years ago
- A Cuda/Thrust implementation of fingerprint similarity searching☆114Jan 24, 2024Updated 2 years ago
- 3D molecular fingerprints☆144Feb 4, 2025Updated last year
- Descriptor computation(chemistry) and (optional) storage for machine learning☆281Oct 1, 2026Updated last week
- pythonic interface to virtual screening software☆94Sep 4, 2025Updated last year
- Scoring of shape and ESP similarity with RDKit☆239Aug 19, 2025Updated last year
- ☆26Dec 4, 2019Updated 6 years ago
- A curated list of Cheminformatics libraries and software.☆888Mar 15, 2024Updated 2 years ago
- A deep learning framework for molecular docking☆987Jun 29, 2026Updated 3 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Molecular Processing Made Easy.☆552Sep 9, 2026Updated last month
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆1,079Sep 1, 2026Updated last month
- Open Drug Discovery Toolkit☆472Updated this week
- Molecule Validation and Standardization☆187Apr 16, 2020Updated 6 years ago
- Auto3D generates low-energy conformers from SMILES/SDF☆198Updated this week
- ☆377May 24, 2025Updated last year
- graph generative model for molecule☆42Dec 17, 2019Updated 6 years ago
- Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models☆991Jul 8, 2024Updated 2 years ago
- ☆140Nov 6, 2022Updated 3 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.
- Message Passing Neural Networks for Molecule Property Prediction☆2,478Sep 1, 2026Updated last month
- DeeplyTough: Learning Structural Comparison of Protein Binding Sites☆168Apr 7, 2023Updated 3 years ago
- Some useful RDKit functions☆241Aug 27, 2026Updated last month
- blogpost notebooks☆20Aug 18, 2020Updated 6 years ago
- Graph neural networks for molecular design.☆380Mar 11, 2023Updated 3 years ago
- Python for chemoinformatics☆112Feb 10, 2021Updated 5 years ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆153Mar 16, 2023Updated 3 years ago