A python package for chemical space visualization.
☆151Dec 17, 2024Updated last year
Alternatives and similar repositories for ChemPlot
Users that are interested in ChemPlot are comparing it to the libraries listed below
Sorting:
- add-on to plotly which show molecule images on mouseover!☆261Apr 10, 2024Updated last year
- molfeat - the hub for all your molecular featurizers☆222May 27, 2025Updated 9 months ago
- Explainer for black box models that predict molecule properties☆347May 8, 2025Updated 9 months ago
- Molecular Processing Made Easy.☆529Jun 10, 2024Updated last year
- Some useful RDKit functions☆222Jan 12, 2026Updated last month
- Fast Molecular Property Prediction with mordredcommunity☆57Dec 12, 2025Updated 2 months ago
- Mordred port in cpp☆54Feb 27, 2025Updated last year
- Descriptor computation(chemistry) and (optional) storage for machine learning☆275Oct 26, 2024Updated last year
- ChEMBL database structure pipelines☆234Nov 24, 2025Updated 3 months ago
- scikit-learn classes for molecular vectorization using RDKit☆202Nov 2, 2025Updated 4 months ago
- A Fast Chemical Graph Generator☆93Jan 14, 2026Updated last month
- Interactive molecule viewer for 2D structures☆249Dec 27, 2025Updated 2 months ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆87Oct 23, 2025Updated 4 months ago
- Facilitates searching, screening, and organizing large chemical databases☆172Mar 1, 2024Updated 2 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆205Feb 15, 2025Updated last year
- A curated list of resources for machine learning for small-molecule drug discovery☆235Nov 25, 2023Updated 2 years ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆38Updated this week
- Molecular Library Toolbox☆64Updated this week
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆224Jan 20, 2026Updated last month
- Practical Cheminformatics Tutorials☆1,190Feb 22, 2026Updated last week
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆38Dec 27, 2023Updated 2 years ago
- A tool for retrosynthetic planning☆790Dec 9, 2025Updated 2 months ago
- A script to run structural alerts using the RDKit and ChEMBL☆158Feb 17, 2026Updated last week
- Benchmark interpretation of QSAR models☆14Aug 12, 2022Updated 3 years ago
- A Python package for calculating molecular features☆218Jan 9, 2026Updated last month
- Extracting medicinal chemistry intuition via preference machine learning☆117Oct 31, 2023Updated 2 years ago
- Simple package for fast molecular similarity searches☆164Updated this week
- Molecule Validation and Standardization☆182Apr 16, 2020Updated 5 years ago
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Oct 11, 2022Updated 3 years ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆832May 17, 2025Updated 9 months ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆295Dec 9, 2025Updated 2 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆2,269Updated this week
- pythonic interface to virtual screening software☆92Sep 4, 2025Updated 5 months ago
- cime public repository☆32Jan 12, 2023Updated 3 years ago
- ☆21Jan 25, 2023Updated 3 years ago
- DeepMol: A Machine and Deep Learning Framework for Computational Chemistry☆169Oct 10, 2025Updated 4 months ago
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆964Feb 18, 2026Updated last week