Molecular Processing Made Easy.
☆534Jun 10, 2024Updated last year
Alternatives and similar repositories for datamol
Users that are interested in datamol 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
- Explainer for black box models that predict molecule properties☆351Apr 1, 2026Updated last month
- Molecular filtering for drug discovery.☆73May 19, 2025Updated last year
- Scoring of shape and ESP similarity with RDKit☆235Aug 19, 2025Updated 9 months ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆279Oct 26, 2024Updated last year
- AI Agents on 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.
- Interactive molecule viewer for 2D structures☆254Dec 27, 2025Updated 4 months ago
- Interaction Fingerprints for protein-ligand complexes and more☆495Updated this week
- Some useful RDKit functions☆228Apr 30, 2026Updated 3 weeks ago
- Graphium: Scaling molecular GNNs to infinity.☆243May 6, 2025Updated last year
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆1,002May 12, 2026Updated last week
- ChEMBL database structure pipelines☆240Nov 24, 2025Updated 5 months ago
- A curated list of Cheminformatics libraries and software.☆864Mar 15, 2024Updated 2 years ago
- add-on to plotly which show molecule images on mouseover!☆263Mar 17, 2026Updated 2 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
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Machine Learning dataset splitting for life sciences.☆37Jul 3, 2024Updated last year
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆207May 12, 2026Updated last week
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆843May 17, 2025Updated last year
- A python package for chemical space visualization.☆152Apr 6, 2026Updated last month
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆368Feb 13, 2026Updated 3 months ago
- Practical Cheminformatics Tutorials☆1,247May 2, 2026Updated 3 weeks ago
- A single model for all your molecular design tasks☆178Sep 17, 2025Updated 8 months ago
- Enable cheminformatics and quantum chemistry☆78Jan 11, 2024Updated 2 years ago
- Simple package for fast molecular similarity searches☆170Mar 11, 2026Updated 2 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- A script to run structural alerts using the RDKit and ChEMBL☆166Feb 17, 2026Updated 3 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆285Jan 25, 2026Updated 3 months ago
- Molecule Validation and Standardization☆183Apr 16, 2020Updated 6 years ago
- A tool for retrosynthetic planning☆836Apr 13, 2026Updated last month
- Auto3D generates low-energy conformers from SMILES/SDF☆192Jan 22, 2026Updated 4 months ago
- psi4+RDKit☆107May 13, 2025Updated last year
- scikit-learn classes for molecular vectorization using RDKit☆201Nov 2, 2025Updated 6 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆142Nov 10, 2025Updated 6 months ago
- Mordred port in cpp☆55Feb 27, 2025Updated last year
- 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.
- CReM: chemically reasonable mutations framework☆270Mar 17, 2026Updated 2 months ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆196Jan 27, 2022Updated 4 years ago
- A curated list of resources for machine learning for small-molecule drug discovery☆240Nov 25, 2023Updated 2 years ago
- The official sources for the RDKit library☆3,431Updated this week
- A deep learning framework for molecular docking☆915Feb 26, 2026Updated 2 months ago
- Python-centric Cookiecutter for Molecular Computational Chemistry Packages☆455Dec 15, 2025Updated 5 months ago
- Extracting medicinal chemistry intuition via preference machine learning☆119Oct 31, 2023Updated 2 years ago