3D molecular fingerprints
☆144Feb 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☆15Mar 14, 2021Updated 5 years ago
- Code to analyze SAR datasets for Nonadditivity☆20Aug 8, 2021Updated 5 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 5 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.
- Novel molecules from a reference shape!☆83Jan 30, 2024Updated 2 years ago
- Open Drug Discovery Toolkit☆472Updated this week
- The MinHashed Atom Pair fingerprint of radius 2☆125May 1, 2023Updated 3 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆48Jan 27, 2022Updated 4 years ago
- Three-dimensional force fields fingerprints☆27Jan 11, 2022Updated 4 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆281Oct 1, 2026Updated last week
- Interaction Fingerprints for protein-ligand complexes and more☆548Updated this week
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 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.
- Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows☆156Nov 3, 2025Updated 11 months ago
- pythonic interface to virtual screening software☆94Sep 4, 2025Updated last year
- Simple package for fast molecular similarity searches☆184Jul 16, 2026Updated 2 months ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆202Jan 27, 2022Updated 4 years ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆209Jun 28, 2026Updated 3 months ago
- Molecule Validation and Standardization☆187Apr 16, 2020Updated 6 years ago
- Keras-based implementation of neural fingerprints, operating on molecular graphs of arbitrary size☆24Oct 8, 2016Updated 10 years ago
- Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures☆293Sep 19, 2022Updated 4 years ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆67Sep 5, 2022Updated 4 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.
- Scoring of shape and ESP similarity with RDKit☆239Aug 19, 2025Updated last year
- Auto3D generates low-energy conformers from SMILES/SDF☆198Updated this week
- Python for chemoinformatics☆112Feb 10, 2021Updated 5 years ago
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆335Jul 20, 2021Updated 5 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆51Sep 3, 2020Updated 6 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆31Dec 30, 2022Updated 3 years ago
- ☆140Nov 6, 2022Updated 3 years ago
- active learning for accelerated high-throughput virtual screening☆214Jun 15, 2024Updated 2 years ago
- A script to run structural alerts using the RDKit and ChEMBL☆172Feb 17, 2026Updated 7 months ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Convolutional nets which can take molecular graphs of arbitrary size as input.☆500Jan 23, 2018Updated 8 years ago
- A high level cheminformatics package for the Scientific Python stack, built on RDKit.☆63Apr 1, 2020Updated 6 years ago
- QBMG: Quasi-Biogenic Molecule Generator with Deep Recurrent Network☆19Jan 18, 2019Updated 7 years ago
- ChEMBL database structure pipelines☆250Nov 24, 2025Updated 10 months ago
- DeepSMILES - A variant of SMILES for use in machine-learning☆146May 24, 2021Updated 5 years ago
- CReM: chemically reasonable mutations framework☆287Sep 23, 2026Updated 2 weeks ago
- Open-source tool for synthons-based library design.☆91Jan 8, 2025Updated last year