3D molecular fingerprints
☆142Feb 4, 2025Updated last year
Alternatives and similar repositories for e3fp
Users that are interested in e3fp are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- 3D molecular fingerprints (E3FP) paper repo☆14Mar 14, 2021Updated 5 years ago
- Code to analyze SAR datasets for Nonadditivity☆19Aug 8, 2021Updated 4 years ago
- Keras implementation of Neural Graph Fingerprints as proposed by Duvenaud et al., 2015☆46Jan 25, 2019Updated 7 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Jul 22, 2021Updated 4 years ago
- Program to create tautomers and ionisation states relevant to physiological pH.☆10May 8, 2017Updated 9 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- Novel molecules from a reference shape!☆82Jan 30, 2024Updated 2 years ago
- The MinHashed Atom Pair fingerprint of radius 2☆123May 1, 2023Updated 3 years ago
- Open Drug Discovery Toolkit☆461Dec 13, 2022Updated 3 years ago
- Three-dimensional force fields fingerprints☆27Jan 11, 2022Updated 4 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆279Oct 26, 2024Updated last year
- Interaction Fingerprints for protein-ligand complexes and more☆495Updated this week
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows☆156Nov 3, 2025Updated 6 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- pythonic interface to virtual screening software☆91Sep 4, 2025Updated 8 months ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆195Jan 27, 2022Updated 4 years ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆206May 12, 2026Updated last week
- Molecule Validation and Standardization☆183Apr 16, 2020Updated 6 years ago
- Keras-based implementation of neural fingerprints, operating on molecular graphs of arbitrary size☆24Oct 8, 2016Updated 9 years ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆65Sep 5, 2022Updated 3 years ago
- Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures☆289Sep 19, 2022Updated 3 years ago
- Auto3D generates low-energy conformers from SMILES/SDF☆192Jan 22, 2026Updated 4 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆47Jan 27, 2022Updated 4 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Scoring of shape and ESP similarity with RDKit☆235Aug 19, 2025Updated 9 months ago
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆335Jul 20, 2021Updated 4 years ago
- Python for chemoinformatics☆111Feb 10, 2021Updated 5 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆51Sep 3, 2020Updated 5 years ago
- ☆136Nov 6, 2022Updated 3 years ago
- active learning for accelerated high-throughput virtual screening☆205Jun 15, 2024Updated last year
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Dec 30, 2022Updated 3 years ago
- A script to run structural alerts using the RDKit and ChEMBL☆166Feb 17, 2026Updated 3 months ago
- Convolutional nets which can take molecular graphs of arbitrary size as input.☆502Jan 23, 2018Updated 8 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- A high level cheminformatics package for the Scientific Python stack, built on RDKit.☆63Apr 1, 2020Updated 6 years ago
- ChEMBL database structure pipelines☆240Nov 24, 2025Updated 5 months ago
- CReM: chemically reasonable mutations framework☆267Mar 17, 2026Updated 2 months ago
- DeepSMILES - A variant of SMILES for use in machine-learning☆146May 24, 2021Updated 4 years ago
- Molecular MHFP fingerprints for cheminformatics applications☆98Feb 16, 2023Updated 3 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆210Feb 15, 2025Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆285Jan 25, 2026Updated 3 months ago