Explainer for black box models that predict molecule properties
☆348May 8, 2025Updated 10 months ago
Alternatives and similar repositories for exmol
Users that are interested in exmol are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Molecular Processing Made Easy.☆532Jun 10, 2024Updated last year
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆836May 17, 2025Updated 10 months ago
- add-on to plotly which show molecule images on mouseover!☆262Mar 17, 2026Updated last week
- Scoring of shape and ESP similarity with RDKit☆233Aug 19, 2025Updated 7 months ago
- Deep learning for molecules and materials book☆722Feb 21, 2026Updated last month
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Some useful RDKit functions☆222Mar 18, 2026Updated last week
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆133Aug 13, 2024Updated last year
- Interactive molecule viewer for 2D structures☆251Dec 27, 2025Updated 2 months ago
- Synthesis generative model☆48Apr 24, 2025Updated 11 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆277Jan 25, 2026Updated 2 months ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆208Feb 15, 2025Updated last year
- Descriptor computation(chemistry) and (optional) storage for machine learning☆277Oct 26, 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
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- pythonic interface to virtual screening software☆92Sep 4, 2025Updated 6 months ago
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆362Feb 13, 2026Updated last month
- Interaction Fingerprints for protein-ligand complexes and more☆481Mar 12, 2026Updated 2 weeks ago
- A python package for chemical space visualization.☆153Dec 17, 2024Updated last year
- scikit-learn classes for molecular vectorization using RDKit☆202Nov 2, 2025Updated 4 months ago
- CReM: chemically reasonable mutations framework☆264Mar 17, 2026Updated last week
- Message Passing Neural Networks for Molecule Property Prediction☆2,302Mar 17, 2026Updated last week
- Make a bunch of molecules☆97Nov 22, 2024Updated last year
- A Python package for calculating molecular features☆222Mar 6, 2026Updated 2 weeks ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆152Mar 16, 2023Updated 3 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆81Jun 1, 2025Updated 9 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆205Mar 13, 2026Updated 2 weeks ago
- psi4+RDKit☆106May 13, 2025Updated 10 months ago
- A tool for retrosynthetic planning☆803Mar 11, 2026Updated 2 weeks ago
- Molecular bloom filter tool☆128Aug 19, 2025Updated 7 months ago
- Enable cheminformatics and quantum chemistry☆77Jan 11, 2024Updated 2 years ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆141Nov 10, 2025Updated 4 months ago
- Practical Cheminformatics Tutorials☆1,201Mar 8, 2026Updated 2 weeks ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- ChEMBL database structure pipelines☆236Nov 24, 2025Updated 4 months ago
- ☆371May 24, 2025Updated 10 months ago
- MoleculeKit: Your favorite molecule manipulation kit☆235Mar 11, 2026Updated 2 weeks ago
- A script to run structural alerts using the RDKit and ChEMBL☆162Feb 17, 2026Updated last month
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆81May 11, 2025Updated 10 months ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆94Aug 25, 2021Updated 4 years ago
- Another Molecular String Representation☆10Mar 20, 2026Updated last week