Explainer for black box models that predict molecule properties
☆355Apr 1, 2026Updated 6 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.☆553Sep 9, 2026Updated last month
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆864May 17, 2025Updated last year
- add-on to plotly which show molecule images on mouseover!☆266Sep 18, 2026Updated 3 weeks ago
- Scoring of shape and ESP similarity with RDKit☆239Aug 19, 2025Updated last year
- Deep learning for molecules and materials book☆752Feb 21, 2026Updated 7 months 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.
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆137Aug 13, 2024Updated 2 years ago
- Some useful RDKit functions☆241Aug 27, 2026Updated last month
- Interactive molecule viewer for 2D structures☆258Dec 27, 2025Updated 9 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆302Jun 3, 2026Updated 4 months ago
- Synthesis generative model☆49Apr 24, 2025Updated last year
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆221Feb 15, 2025Updated last year
- Descriptor computation(chemistry) and (optional) storage for machine learning☆281Oct 1, 2026Updated last week
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆245Apr 21, 2026Updated 5 months ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- pythonic interface to virtual screening software☆94Sep 4, 2025Updated last year
- A Python package for calculating molecular features☆239Sep 2, 2026Updated last month
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆385Feb 13, 2026Updated 8 months ago
- Simple package for fast molecular similarity searches☆185Jul 16, 2026Updated 2 months ago
- A python package for chemical space visualization.☆155Aug 20, 2026Updated last month
- Interaction Fingerprints for protein-ligand complexes and more☆548Updated this week
- scikit-learn classes for molecular vectorization using RDKit☆204Nov 2, 2025Updated 11 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆2,500Sep 1, 2026Updated last month
- CReM: chemically reasonable mutations framework☆287Sep 23, 2026Updated 3 weeks 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.
- Make a bunch of molecules☆98Nov 22, 2024Updated last year
- psi4+RDKit☆107May 13, 2025Updated last year
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆153Mar 16, 2023Updated 3 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆48Jan 27, 2022Updated 4 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆84Jun 1, 2025Updated last year
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆209Jun 28, 2026Updated 3 months ago
- Enable cheminformatics and quantum chemistry☆81Sep 14, 2026Updated last month
- A tool for retrosynthetic planning☆904Apr 13, 2026Updated 6 months ago
- ChEMBL database structure pipelines☆249Nov 24, 2025Updated 10 months ago
- 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 bloom filter tool☆132Mar 23, 2026Updated 6 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆144Nov 10, 2025Updated 11 months ago
- Practical Cheminformatics Tutorials☆1,330Aug 22, 2026Updated last month
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆18Oct 4, 2021Updated 5 years ago
- ☆377May 24, 2025Updated last year
- Open-source tool for synthons-based library design.☆91Jan 8, 2025Updated last year
- A script to run structural alerts using the RDKit and ChEMBL☆172Feb 17, 2026Updated 7 months ago