ChEMBL database structure pipelines
☆249Nov 24, 2025Updated 9 months ago
Alternatives and similar repositories for ChEMBL_Structure_Pipeline
Users that are interested in ChEMBL_Structure_Pipeline are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Interactive molecule viewer for 2D structures☆257Dec 27, 2025Updated 8 months ago
- Some useful RDKit functions☆239Aug 27, 2026Updated 3 weeks ago
- Simple package for fast molecular similarity searches☆184Jul 16, 2026Updated 2 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆301Jun 3, 2026Updated 3 months ago
- Molecular Processing Made Easy.☆550Sep 9, 2026Updated last week
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- A script to run structural alerts using the RDKit and ChEMBL☆172Feb 17, 2026Updated 7 months ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆54Apr 22, 2021Updated 5 years ago
- LillyMol Public Code☆142Aug 28, 2025Updated last year
- Molecule Validation and Standardization☆187Apr 16, 2020Updated 6 years ago
- Mordred port in cpp☆58Aug 26, 2026Updated 3 weeks ago
- Official Python client for accessing ChEMBL API☆449Mar 24, 2026Updated 5 months ago
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆1,071Sep 1, 2026Updated 3 weeks ago
- add-on to plotly which show molecule images on mouseover!☆263Updated this week
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆202Jan 27, 2022Updated 4 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.
- ☆24Jun 23, 2021Updated 5 years ago
- A python package for chemical space visualization.☆155Aug 20, 2026Updated last month
- Code to analyze SAR datasets for Nonadditivity☆20Aug 8, 2021Updated 5 years ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆864May 17, 2025Updated last year
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆71Sep 11, 2026Updated last week
- CReM: chemically reasonable mutations framework☆287Updated this week
- Descriptor computation(chemistry) and (optional) storage for machine learning☆281Oct 26, 2024Updated last year
- Interaction Fingerprints for protein-ligand complexes and more☆541Updated this week
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years 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.
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆28Nov 28, 2024Updated last year
- Scoring of shape and ESP similarity with RDKit☆239Aug 19, 2025Updated last year
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆243Apr 21, 2026Updated 5 months ago
- molfeat - the hub for all your molecular featurizers☆232Sep 9, 2026Updated last week
- Explainer for black box models that predict molecule properties☆355Apr 1, 2026Updated 5 months ago
- ☆105Feb 15, 2024Updated 2 years ago
- A tool for retrosynthetic planning☆895Apr 13, 2026Updated 5 months ago
- cime public repository☆32Jan 12, 2023Updated 3 years ago
- A Python package for processing molecules with RDKit in scikit-learn☆230Updated this week
- 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.
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆82Jul 17, 2023Updated 3 years ago
- Materials from the 2022 UGM☆45Oct 31, 2022Updated 3 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆96Sep 11, 2026Updated last week
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆221Feb 15, 2025Updated last year
- Auto3D generates low-energy conformers from SMILES/SDF☆198Sep 8, 2026Updated 2 weeks ago
- MoleculeKit: Your favorite molecule manipulation kit☆246Sep 10, 2026Updated last week
- Write reproducible code for getting and processing ChEMBL☆95Sep 14, 2025Updated last year