Molecular Processing Made Easy.
☆532Jun 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☆222May 27, 2025Updated 9 months ago
- Explainer for black box models that predict molecule properties☆348May 8, 2025Updated 10 months ago
- Molecular filtering for drug discovery.☆73May 19, 2025Updated 10 months ago
- Scoring of shape and ESP similarity with RDKit☆233Aug 19, 2025Updated 7 months ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆277Oct 26, 2024Updated last year
- Interactive molecule viewer for 2D structures☆251Dec 27, 2025Updated 2 months ago
- Interaction Fingerprints for protein-ligand complexes and more☆481Mar 12, 2026Updated last week
- Some useful RDKit functions☆222Updated this week
- Graphium: Scaling molecular GNNs to infinity.☆241May 6, 2025Updated 10 months ago
- ChEMBL database structure pipelines☆236Nov 24, 2025Updated 3 months ago
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆973Mar 16, 2026Updated last week
- A curated list of Cheminformatics libraries and software.☆843Mar 15, 2024Updated 2 years ago
- add-on to plotly which show molecule images on mouseover!☆262Apr 10, 2024Updated last year
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆227Jan 20, 2026Updated 2 months ago
- Machine Learning dataset splitting for life sciences.☆36Jul 3, 2024Updated last year
- Practical Cheminformatics Tutorials☆1,201Mar 8, 2026Updated 2 weeks ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆836May 17, 2025Updated 10 months ago
- A python package for chemical space visualization.☆153Dec 17, 2024Updated last year
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆362Feb 13, 2026Updated last month
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆205Mar 13, 2026Updated last week
- A single model for all your molecular design tasks☆170Sep 17, 2025Updated 6 months ago
- Enable cheminformatics and quantum chemistry☆77Jan 11, 2024Updated 2 years ago
- Simple package for fast molecular similarity searches☆165Mar 11, 2026Updated last week
- A script to run structural alerts using the RDKit and ChEMBL☆162Feb 17, 2026Updated last month
- Molecule Validation and Standardization☆183Apr 16, 2020Updated 5 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆277Jan 25, 2026Updated last month
- A tool for retrosynthetic planning☆803Mar 11, 2026Updated last week
- Auto3D generates low-energy conformers from SMILES/SDF☆188Jan 22, 2026Updated 2 months ago
- CReM: chemically reasonable mutations framework☆264Updated this week
- 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
- psi4+RDKit☆106May 13, 2025Updated 10 months ago
- scikit-learn classes for molecular vectorization using RDKit☆202Nov 2, 2025Updated 4 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆141Nov 10, 2025Updated 4 months ago
- Mordred port in cpp☆54Feb 27, 2025Updated last year
- A curated list of resources for machine learning for small-molecule drug discovery☆238Nov 25, 2023Updated 2 years ago
- The official sources for the RDKit library☆3,340Mar 14, 2026Updated last week
- A deep learning framework for molecular docking☆876Feb 26, 2026Updated 3 weeks ago
- Python-centric Cookiecutter for Molecular Computational Chemistry Packages☆452Dec 15, 2025Updated 3 months ago
- Extracting medicinal chemistry intuition via preference machine learning☆117Oct 31, 2023Updated 2 years ago