A python package for chemical space visualization.
☆152Apr 6, 2026Updated last month
Alternatives and similar repositories for ChemPlot
Users that are interested in ChemPlot are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- molfeat - the hub for all your molecular featurizers☆226May 27, 2025Updated 11 months ago
- add-on to plotly which show molecule images on mouseover!☆263Mar 17, 2026Updated 2 months ago
- Mordred port in cpp☆54Feb 27, 2025Updated last year
- Molecular Processing Made Easy.☆534Jun 10, 2024Updated last year
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆39Dec 27, 2023Updated 2 years ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Some useful RDKit functions☆228Apr 30, 2026Updated 3 weeks ago
- scikit-learn classes for molecular vectorization using RDKit☆201Nov 2, 2025Updated 6 months ago
- Fast Molecular Property Prediction with mordredcommunity☆58Dec 12, 2025Updated 5 months ago
- Explainer for black box models that predict molecule properties☆351Apr 1, 2026Updated last month
- A Fast Chemical Graph Generator☆95Mar 5, 2026Updated 2 months ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆279Oct 26, 2024Updated last year
- ChEMBL database structure pipelines☆240Nov 24, 2025Updated 5 months ago
- Benchmark interpretation of QSAR models☆14Aug 12, 2022Updated 3 years ago
- Molecular Library Toolbox☆65Apr 27, 2026Updated 3 weeks 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.
- Interactive molecule viewer for 2D structures☆254Dec 27, 2025Updated 4 months ago
- A tool for retrosynthetic planning☆836Apr 13, 2026Updated last month
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆87Oct 23, 2025Updated 6 months ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆235Apr 21, 2026Updated last month
- A curated list of resources for machine learning for small-molecule drug discovery☆240Nov 25, 2023Updated 2 years ago
- Facilitates searching, screening, and organizing large chemical databases☆175Mar 1, 2024Updated 2 years ago
- Molecule Validation and Standardization☆183Apr 16, 2020Updated 6 years ago
- A script to run structural alerts using the RDKit and ChEMBL☆166Feb 17, 2026Updated 3 months ago
- Bokeh extensions to plot molecules easily☆10Jul 14, 2025Updated 10 months 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.
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- Message Passing Neural Networks for Molecule Property Prediction☆2,365Apr 24, 2026Updated 3 weeks ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆210Feb 15, 2025Updated last year
- A Python package for processing molecules with RDKit in scikit-learn☆220May 8, 2026Updated 2 weeks ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆66May 7, 2026Updated 2 weeks ago
- Practical Cheminformatics Tutorials☆1,245May 2, 2026Updated 2 weeks ago
- A package to identify matched molecular pairs and use them to predict property changes.☆285Jan 25, 2026Updated 3 months ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆38Mar 5, 2026Updated 2 months ago
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Oct 11, 2022Updated 3 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- cime public repository☆32Jan 12, 2023Updated 3 years ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆843May 17, 2025Updated last year
- Target prediction☆14May 8, 2020Updated 6 years ago
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆769May 3, 2026Updated 2 weeks ago
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆1,002May 12, 2026Updated last week
- A Python package for calculating molecular features☆225Updated this week
- Simple package for fast molecular similarity searches☆170Mar 11, 2026Updated 2 months ago