ChEMBL database structure pipelines
☆236Nov 24, 2025Updated 4 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☆251Dec 27, 2025Updated 2 months ago
- Some useful RDKit functions☆222Updated this week
- Simple package for fast molecular similarity searches☆165Mar 11, 2026Updated 2 weeks ago
- Molecular Processing Made Easy.☆532Jun 10, 2024Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆277Jan 25, 2026Updated 2 months ago
- A script to run structural alerts using the RDKit and ChEMBL☆162Feb 17, 2026Updated last month
- Mordred port in cpp☆54Feb 27, 2025Updated last year
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆54Apr 22, 2021Updated 4 years ago
- Molecule Validation and Standardization☆183Apr 16, 2020Updated 5 years ago
- LillyMol Public Code☆132Aug 28, 2025Updated 6 months ago
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆975Updated this week
- Official Python client for accessing ChEMBL API☆436Jan 26, 2025Updated last year
- add-on to plotly which show molecule images on mouseover!☆262Mar 17, 2026Updated last week
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆196Jan 27, 2022Updated 4 years ago
- ☆24Jun 23, 2021Updated 4 years ago
- Code to analyze SAR datasets for Nonadditivity☆19Aug 8, 2021Updated 4 years ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆836May 17, 2025Updated 10 months ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆66Feb 21, 2024Updated 2 years ago
- A python package for chemical space visualization.☆153Dec 17, 2024Updated last year
- CReM: chemically reasonable mutations framework☆264Mar 17, 2026Updated last week
- Interaction Fingerprints for protein-ligand complexes and more☆481Mar 12, 2026Updated last week
- Descriptor computation(chemistry) and (optional) storage for machine learning☆277Oct 26, 2024Updated last year
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆28Nov 28, 2024Updated last year
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆228Jan 20, 2026Updated 2 months ago
- Scoring of shape and ESP similarity with RDKit☆233Aug 19, 2025Updated 7 months ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- molfeat - the hub for all your molecular featurizers☆223May 27, 2025Updated 9 months ago
- ☆103Feb 15, 2024Updated 2 years ago
- Explainer for black box models that predict molecule properties☆348May 8, 2025Updated 10 months ago
- A tool for retrosynthetic planning☆803Mar 11, 2026Updated 2 weeks ago
- cime public repository☆32Jan 12, 2023Updated 3 years ago
- A Python package for processing molecules with RDKit in scikit-learn☆217Mar 17, 2026Updated last week
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆46Jan 10, 2024Updated 2 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆87Oct 23, 2025Updated 5 months ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆207Feb 15, 2025Updated last year
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆80Jul 17, 2023Updated 2 years ago
- Write reproducible code for getting and processing ChEMBL☆88Sep 14, 2025Updated 6 months ago
- Materials from the 2022 UGM☆46Oct 31, 2022Updated 3 years ago
- Auto3D generates low-energy conformers from SMILES/SDF☆189Jan 22, 2026Updated 2 months ago