mdtraj / tftrajLinks
Molecular dynamics trajectory analysis in Tensorflow
☆37Updated 8 years ago
Alternatives and similar repositories for tftraj
Users that are interested in tftraj are comparing it to the libraries listed below
Sorting:
- Molecular AutoEncoder in PyTorch☆92Updated 5 years ago
- A simple web GUI for DeepChem☆62Updated last year
- Keras implementation of Neural Graph Fingerprints as proposed by Duvenaud et al., 2015☆46Updated 6 years ago
- An experimental repo for experimenting with PyTorch models☆36Updated 2 years ago
- ☆51Updated 7 years ago
- A project to enable optimization of molecules by transforming them to and from a continuous representation.☆155Updated 8 years ago
- ☆21Updated 5 years ago
- ☆31Updated 7 years ago
- Enhanced protein mutational sampling using time-lagged variational autoencoders☆30Updated 7 years ago
- Conda build recipe for the rdkit☆51Updated 3 years ago
- DeepChem 2017: Deep Learning & NLP for Computational Chemistry, Biology & Nano-materials☆22Updated 7 years ago
- PyTorch library of layers acting on protein representations☆119Updated last year
- Get access to our MD data files.☆29Updated last year
- Keras-based implementation of neural fingerprints, operating on molecular graphs of arbitrary size☆24Updated 9 years ago
- Automated omics-scale protein modeling and simulation setup.☆53Updated 4 years ago
- Deep Tensor Neural Network☆77Updated 8 years ago
- Molecular-GAT☆21Updated 7 years ago
- Official Implementation for "Seq2seq Fingerprint: An Unsupervised Deep Molecular Embedding for Drug Discovery".☆39Updated 7 years ago
- ☆11Updated 6 years ago
- Similarity Ensemble Approach with deep learning substance fingerprints☆61Updated 9 years ago
- ML4Chem: Machine Learning for Chemistry and Materials☆98Updated 10 months ago
- ☆63Updated 6 years ago
- Fréchet ChemNet Distance: A quality measure for generative models for molecules☆85Updated last year
- CheTo - Chemical Topic Modeling☆32Updated 4 years ago
- Quickstart Python tutorials helping molecular dynamics practitioners get up to speed with OpenMM☆49Updated 8 years ago
- Graph Inference on MoLEcular Topology☆26Updated 2 years ago
- Protein contacts prediction using deep learning models☆77Updated 6 years ago
- ☆49Updated 8 years ago
- ☆50Updated last year
- ☆89Updated 3 years ago