dakoner / keras-moleculesView external linksLinks
Autoencoder network for learning a continuous representation of molecular structures.
☆28Nov 20, 2016Updated 9 years ago
Alternatives and similar repositories for keras-molecules
Users that are interested in keras-molecules are comparing it to the libraries listed below
Sorting:
- A Graph Neural Network (Geometric machine learning) for molecular generation☆21Aug 12, 2019Updated 6 years ago
- ☆13Sep 8, 2021Updated 4 years ago
- Graph Convolutional Network tools for life science☆11Nov 20, 2020Updated 5 years ago
- Graph-based machine learning for chemical property prediction☆33Feb 13, 2025Updated last year
- Interpreting graph convolutional filters of target prediction network☆48Mar 8, 2019Updated 6 years ago
- Data repository for pkasolver☆12Mar 28, 2022Updated 3 years ago
- A Prot paper related materials☆11Sep 5, 2022Updated 3 years ago
- Source code and documentation of a specialized computer assisted synthesis planning (CASP) tool used for the deconstruction of ring syste…☆12May 25, 2020Updated 5 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 2 years ago
- Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions☆10Apr 11, 2021Updated 4 years ago
- Derivation of structural alerts from bioactivity data sets☆31Mar 6, 2016Updated 9 years ago
- Mol2vec notebooks for use with Binder service☆29Mar 24, 2018Updated 7 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆11Jan 17, 2020Updated 6 years ago
- A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.☆13May 29, 2020Updated 5 years ago
- Python wrapper for OSRA. Supports R-Group logic and integration with ChemSchematicResolver☆10Apr 4, 2020Updated 5 years ago
- Python utilities for handling Rosetta output and PDB files☆16Sep 26, 2011Updated 14 years ago
- ☆12Jul 28, 2022Updated 3 years ago
- PyTorch-based Neural Graph Fingerprint for Organic Molecule Representations☆27Jul 31, 2020Updated 5 years ago
- AI for discovering 100% valid drug like molecules, a combination of VAE-JTNN and bayesian optimization, an optimized Python 3 Version of …☆53Mar 30, 2020Updated 5 years ago
- ☆13Jun 9, 2021Updated 4 years ago
- ☆13Jul 13, 2019Updated 6 years ago
- Image-to-text translation of chemical molecule structures with deep learning (top-5% Kaggle solution)☆14Sep 4, 2022Updated 3 years ago
- Neural Message Passing for NMR Chemical Shift Prediction☆11Aug 10, 2022Updated 3 years ago
- ☆31Jun 29, 2018Updated 7 years ago
- ☆13Sep 4, 2021Updated 4 years ago
- RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening☆49Dec 30, 2018Updated 7 years ago
- Collection of scripts / notebooks to reliably select datasets☆29Jan 28, 2024Updated 2 years ago
- Source codes for 'A baseline for reliable molecular prediction models via Bayesian learning'☆29Nov 16, 2020Updated 5 years ago
- This repository provides an implementation of the DTiGEMSplus tool, a network-based method for computational Drug-Target Interaction pred…☆27Sep 28, 2021Updated 4 years ago
- ☆51May 25, 2024Updated last year
- Recognising hand-drawn molecules with neural networks☆32Nov 5, 2022Updated 3 years ago
- Supporting Information of Publications☆14Mar 24, 2019Updated 6 years ago
- Blood–Brain Barrier Penetration Prediction Enhanced by Uncertainty Estimation☆12Feb 24, 2022Updated 3 years ago
- A lightweight generic cheminformatics toolkit☆19Apr 14, 2016Updated 9 years ago
- An editor to View and Edit Chemical Spectra data (NMR, IR and MS).☆16Updated this week
- ☆18Dec 2, 2024Updated last year
- Molecular dynamics workflow framework in python.☆13Nov 15, 2022Updated 3 years ago
- Predicting or pretending: artificial intelligence for protein-ligand interactions lack of sufficiently large and unbiased datasets☆12Feb 21, 2021Updated 4 years ago
- GNN models and Datasets for Halogen BDEs☆13Nov 2, 2023Updated 2 years ago