a molecular descriptor calculator
☆486Feb 7, 2024Updated 2 years ago
Alternatives and similar repositories for mordred
Users that are interested in mordred are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Python API for PaDEL-Descriptor molecular descriptor and fingerprint calculation☆234Jul 25, 2026Updated 3 months ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆283Oct 1, 2026Updated last month
- A package to identify matched molecular pairs and use them to predict property changes.☆303Oct 29, 2026Updated last week
- Molecule Validation and Standardization☆188Apr 16, 2020Updated 6 years ago
- machine learning, molecular descriptor☆122Apr 10, 2023Updated 3 years 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.
- Simple package for fast molecular similarity searches☆185Updated this week
- Message Passing Neural Networks for Molecule Property Prediction☆2,523Nov 2, 2026Updated last week
- The official sources for the RDKit library☆3,676Updated this week
- Open Drug Discovery Toolkit☆476Updated this week
- Interaction Fingerprints for protein-ligand complexes and more☆554Updated this week
- Interactive molecule viewer for 2D structures☆257Dec 27, 2025Updated 10 months ago
- Scoring of shape and ESP similarity with RDKit☆236Aug 19, 2025Updated last year
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆864May 17, 2025Updated last year
- ☆76Aug 3, 2023Updated 3 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆250Apr 13, 2023Updated 3 years ago
- Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures☆294Sep 19, 2022Updated 4 years ago
- A Python package for calculating molecular features☆240Sep 2, 2026Updated 2 months ago
- 3D molecular fingerprints☆145Feb 4, 2025Updated last year
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆1,101Nov 3, 2026Updated last week
- Molecular Processing Made Easy.☆557Sep 9, 2026Updated 2 months ago
- CReM: chemically reasonable mutations framework☆287Nov 1, 2026Updated last week
- add-on to plotly which show molecule images on mouseover!☆265Sep 18, 2026Updated last month
- Python wrapper for the PubChem PUG REST API.☆518Sep 8, 2025Updated last year
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Practical Cheminformatics Tutorials☆1,343Aug 22, 2026Updated 2 months ago
- Auto3D generates low-energy conformers from SMILES/SDF☆197Updated this week
- molfeat - the hub for all your molecular featurizers☆234Nov 1, 2026Updated last week
- Benchmarks for generative chemistry☆538Feb 11, 2024Updated 2 years ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆204Jan 27, 2022Updated 4 years ago
- Converts an xyz file to an RDKit mol object☆308Jan 22, 2025Updated last year
- pythonic interface to virtual screening software☆95Sep 4, 2025Updated last year
- Open Babel is a chemical toolbox designed to speak the many languages of chemical data.☆1,407Sep 14, 2026Updated last month
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆64Nov 1, 2026Updated last week
- 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.
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆250Apr 26, 2022Updated 4 years ago
- psi4+RDKit☆106May 13, 2025Updated last year
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆245Apr 21, 2026Updated 6 months ago
- Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology☆7,133Aug 20, 2026Updated 2 months ago
- Explainer for black box models that predict molecule properties☆354Apr 1, 2026Updated 7 months ago
- A script to run structural alerts using the RDKit and ChEMBL☆174Feb 17, 2026Updated 8 months ago
- Community-Maintained Version of mordred☆113Updated this week
Are these results useful?