Explainer for black box models that predict molecule properties
☆354Apr 1, 2026Updated 3 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.☆539May 20, 2026Updated last month
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆852May 17, 2025Updated last year
- add-on to plotly which show molecule images on mouseover!☆263Mar 17, 2026Updated 3 months ago
- Scoring of shape and ESP similarity with RDKit☆235Aug 19, 2025Updated 10 months ago
- Deep learning for molecules and materials book☆745Feb 21, 2026Updated 4 months 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.
- Some useful RDKit functions☆234Jun 1, 2026Updated last month
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆134Aug 13, 2024Updated last year
- Interactive molecule viewer for 2D structures☆256Dec 27, 2025Updated 6 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆290Jun 3, 2026Updated last month
- Synthesis generative model☆48Apr 24, 2025Updated last year
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆211Feb 15, 2025Updated last year
- Descriptor computation(chemistry) and (optional) storage for machine learning☆281Oct 26, 2024Updated last year
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆242Apr 21, 2026Updated 2 months ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- pythonic interface to virtual screening software☆92Sep 4, 2025Updated 10 months ago
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆376Feb 13, 2026Updated 4 months ago
- Interaction Fingerprints for protein-ligand complexes and more☆508Jun 21, 2026Updated 2 weeks ago
- A python package for chemical space visualization.☆153Jun 1, 2026Updated last month
- scikit-learn classes for molecular vectorization using RDKit☆205Nov 2, 2025Updated 8 months ago
- CReM: chemically reasonable mutations framework☆276Jun 17, 2026Updated 2 weeks ago
- Message Passing Neural Networks for Molecule Property Prediction☆2,395Jun 12, 2026Updated 3 weeks ago
- Make a bunch of molecules☆98Nov 22, 2024Updated last year
- A Python package for calculating molecular features☆231May 18, 2026Updated last month
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆153Mar 16, 2023Updated 3 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆82Jun 1, 2025Updated last year
- psi4+RDKit☆108May 13, 2025Updated last year
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆207Jun 28, 2026Updated last week
- A tool for retrosynthetic planning☆860Apr 13, 2026Updated 2 months ago
- Enable cheminformatics and quantum chemistry☆78Jun 17, 2026Updated 2 weeks ago
- Molecular bloom filter tool☆130Mar 23, 2026Updated 3 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆143Nov 10, 2025Updated 7 months ago
- ChEMBL database structure pipelines☆244Nov 24, 2025Updated 7 months 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.
- Practical Cheminformatics Tutorials☆1,272May 2, 2026Updated 2 months ago
- ☆375May 24, 2025Updated last year
- MoleculeKit: Your favorite molecule manipulation kit☆237Updated this week
- A script to run structural alerts using the RDKit and ChEMBL☆167Feb 17, 2026Updated 4 months ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆97Aug 25, 2021Updated 4 years ago
- Another Molecular String Representation☆10Jun 23, 2026Updated last week
- Auto3D generates low-energy conformers from SMILES/SDF☆193Jun 13, 2026Updated 3 weeks ago