HIPS / neural-fingerprintView external linksLinks
Convolutional nets which can take molecular graphs of arbitrary size as input.
☆501Jan 23, 2018Updated 8 years ago
Alternatives and similar repositories for neural-fingerprint
Users that are interested in neural-fingerprint are comparing it to the libraries listed below
Sorting:
- Similarity Ensemble Approach with deep learning substance fingerprints☆62Aug 10, 2016Updated 9 years ago
- A project to enable optimization of molecules by transforming them to and from a continuous representation.☆155Mar 17, 2017Updated 8 years ago
- Keras implementation of Neural Graph Fingerprints as proposed by Duvenaud et al., 2015☆46Jan 25, 2019Updated 7 years ago
- Visual Convolutional Neural Graph Fingerprints in Theano/Lasagne☆34Sep 23, 2016Updated 9 years ago
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆334Jul 20, 2021Updated 4 years ago
- Autoencoder network for learning a continuous representation of molecular structures.☆530Aug 2, 2024Updated last year
- Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology☆6,528Updated this week
- 3D molecular fingerprints☆140Feb 4, 2025Updated last year
- Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow☆545Mar 24, 2023Updated 2 years ago
- ☆49Sep 12, 2017Updated 8 years ago
- Keras-based implementation of neural fingerprints, operating on molecular graphs of arbitrary size☆24Oct 8, 2016Updated 9 years ago
- A TensorFlow implementation of "Convolutional Networks on Graphs for Learning Molecular Fingerprints".☆30Jun 30, 2017Updated 8 years ago
- Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures☆285Sep 19, 2022Updated 3 years ago
- Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)☆544Dec 1, 2022Updated 3 years ago
- Open Drug Discovery Toolkit☆459Dec 13, 2022Updated 3 years ago
- Code repo for optimizing distributions of molecules.☆129Apr 9, 2019Updated 6 years ago
- ☆51Dec 17, 2017Updated 8 years ago
- A high level cheminformatics package for the Scientific Python stack, built on RDKit.☆63Apr 1, 2020Updated 5 years ago
- The code of a graph neural network (GNN) for molecules, which is based on learning representations of r-radius subgraphs (i.e., fingerpri…☆335Nov 28, 2020Updated 5 years ago
- pythonic interface to virtual screening software☆92Sep 4, 2025Updated 5 months ago
- Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models☆950Jul 8, 2024Updated last year
- Message Passing Neural Networks for Molecule Property Prediction☆2,262Feb 3, 2026Updated 2 weeks ago
- PyTorch-based Neural Graph Fingerprint for Organic Molecule Representations☆27Jul 31, 2020Updated 5 years ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆828May 17, 2025Updated 8 months ago
- Molecular standardisation tool☆77Aug 23, 2020Updated 5 years ago
- Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry☆685Apr 20, 2023Updated 2 years ago
- Tensorflow implementation of MolGAN: An implicit generative model for small molecular graphs☆291Oct 25, 2023Updated 2 years ago
- Deep Reinforcement Learning for de-novo Drug Design☆367Dec 8, 2021Updated 4 years ago
- Template-free prediction of organic reaction outcomes☆161Oct 10, 2019Updated 6 years ago
- Variational Autoencoder for Molecules☆32Jan 2, 2019Updated 7 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆273Jan 25, 2026Updated 3 weeks ago
- The official sources for the RDKit library☆3,284Updated this week
- 3D molecular fingerprints (E3FP) paper repo☆14Mar 14, 2021Updated 4 years ago
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆249Apr 26, 2022Updated 3 years ago
- Official Implementation for "Seq2seq Fingerprint: An Unsupervised Deep Molecular Embedding for Drug Discovery".☆39Feb 7, 2018Updated 8 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆474Feb 1, 2026Updated 2 weeks ago
- Supporting Information of Publications☆14Mar 24, 2019Updated 6 years ago
- Molecular AutoEncoder in PyTorch☆92Jan 16, 2026Updated last month
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Jul 22, 2021Updated 4 years ago