chainer / chainer-chemistry
Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry
☆661Updated last year
Alternatives and similar repositories for chainer-chemistry:
Users that are interested in chainer-chemistry are comparing it to the libraries listed below
- OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research☆704Updated last year
- Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models☆878Updated 9 months ago
- Tensorflow + Molecules = TensorMol☆274Updated 4 years ago
- Open Drug Discovery Toolkit☆434Updated 2 years ago
- Benchmarks for generative chemistry☆441Updated last year
- a molecular descriptor calculator☆395Updated last year
- Accurate Neural Network Potential on PyTorch☆490Updated 5 months ago
- ☆368Updated 2 years ago
- Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow☆511Updated 2 years ago
- Deep Reinforcement Learning for de-novo Drug Design☆355Updated 3 years ago
- SchNetPack - Deep Neural Networks for Atomistic Systems☆837Updated this week
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆730Updated 2 months ago
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆322Updated 3 years ago
- Convolutional nets which can take molecular graphs of arbitrary size as input.☆498Updated 7 years ago
- A curated list of Cheminformatics libraries and software.☆743Updated last year
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆847Updated 2 weeks ago
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆612Updated 2 months ago
- Python module for quantum chemistry☆1,334Updated this week
- Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures☆264Updated 2 years ago
- Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)☆523Updated 2 years ago
- Tutorials to learn how to work with the RDKit☆284Updated 2 years ago
- Molecular Processing Made Easy.☆487Updated 10 months ago
- Official Python client for accessing ChEMBL API☆397Updated 2 months ago
- SchNet - a deep learning architecture for quantum chemistry☆245Updated 6 years ago
- Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals☆524Updated last year
- Python wrapper for the PubChem PUG REST API.☆424Updated last year
- ☆350Updated last year
- Software package for computer aided synthesis planning☆224Updated last year
- Literature of deep learning for graphs in Chemistry and Biology☆198Updated 4 years ago
- An open library for the analysis of molecular dynamics trajectories☆633Updated this week