Keras implementation of Neural Graph Fingerprints as proposed by Duvenaud et al., 2015
☆46Jan 25, 2019Updated 7 years ago
Alternatives and similar repositories for keras-neural-graph-fingerprint
Users that are interested in keras-neural-graph-fingerprint are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Keras-based implementation of neural fingerprints, operating on molecular graphs of arbitrary size☆24Oct 8, 2016Updated 10 years ago
- 3D molecular fingerprints☆145Feb 4, 2025Updated last year
- Convolutional nets which can take molecular graphs of arbitrary size as input.☆501Jan 23, 2018Updated 8 years ago
- Inner- and Outer Recursive Neural Networks for Chemoinformatics☆31Jun 27, 2021Updated 5 years ago
- Similarity Ensemble Approach with deep learning substance fingerprints☆63Aug 10, 2016Updated 10 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.
- QBMG: Quasi-Biogenic Molecule Generator with Deep Recurrent Network☆19Jan 18, 2019Updated 7 years ago
- A project to enable optimization of molecules by transforming them to and from a continuous representation.☆156Mar 17, 2017Updated 9 years ago
- ☆50Sep 12, 2017Updated 9 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 5 years ago
- A TensorFlow implementation of "Convolutional Networks on Graphs for Learning Molecular Fingerprints".☆30Jun 30, 2017Updated 9 years ago
- A Python wrapper for the Chemistry Development Kit (CDK)☆38Sep 9, 2025Updated last year
- Supporting Information of Publications☆14Mar 24, 2019Updated 7 years ago
- Tutorial on the usage of Rdkit, Pandas, sklearn, machine learning, descriptor calculation, etc.. in the context of bioactivity predictive…☆14Sep 28, 2014Updated 12 years ago
- A pretrained single cell gene expression language model☆13Jun 6, 2023Updated 3 years ago
- 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.
- Visual Convolutional Neural Graph Fingerprints in Theano/Lasagne☆36Sep 23, 2016Updated 10 years ago
- MaPhi is a program written in python for Linux, which compute descriptors for a set of molecules for chemoinformatics studies.☆14Jan 27, 2023Updated 3 years ago
- Autoencoder network for learning a continuous representation of molecular structures.☆532Aug 2, 2024Updated 2 years ago
- Implementation of Energy Based Clustering☆11Jul 20, 2023Updated 3 years ago
- PyMOL Plugin for displaying polar contacts☆20Mar 11, 2019Updated 7 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆51Sep 3, 2020Updated 6 years ago
- Population-based De Novo Molecule Generation, Using Grammatical Evolution☆43Mar 30, 2021Updated 5 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- Variational Autoencoder for Molecules☆32Jan 2, 2019Updated 7 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.
- RDKit code for the JCIM article☆17Aug 17, 2013Updated 13 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Jul 22, 2021Updated 5 years ago
- Python tool for generate fingerprints of a molecule☆86Jun 27, 2025Updated last year
- Automatic prototype based drug generation☆13Feb 13, 2018Updated 8 years ago
- ABC of chemoinformatics☆20Aug 3, 2018Updated 8 years ago
- Large-scale comparison of machine learning methods for drug target prediction on ChEMBL☆35Sep 7, 2020Updated 6 years ago
- Implementation of "Semi-supervised learning of hierarchical representations of molecules using neural message passing" (arXiv:1711.10168)☆15Jun 20, 2018Updated 8 years ago
- DeepSMILES - A variant of SMILES for use in machine-learning☆146May 24, 2021Updated 5 years ago
- Generative Adversarial Network: Optimization in Targeted Design☆16Apr 12, 2022Updated 4 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆40Updated this week
- Ipython notebook for blog post entry☆12Jul 12, 2017Updated 9 years ago
- 3D diverse conformers generation using rdkit☆23Mar 10, 2022Updated 4 years ago
- ☆52Dec 17, 2017Updated 8 years ago
- Autonomous characterization of molecular compounds from small datasets without descriptors☆46Jun 25, 2025Updated last year
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Feb 15, 2022Updated 4 years ago
- DNA Encoded Library Data Analysis toolkit for DEL data analysis☆10Jun 12, 2025Updated last year