deepchem / deepchem-guiLinks
A simple web GUI for DeepChem
☆62Updated last year
Alternatives and similar repositories for deepchem-gui
Users that are interested in deepchem-gui are comparing it to the libraries listed below
Sorting:
- Conda build recipe for the rdkit☆51Updated 3 years ago
- An experimental repo for experimenting with PyTorch models☆36Updated 2 years ago
- Molecular AutoEncoder in PyTorch☆92Updated 5 years ago
- Keras-based implementation of neural fingerprints, operating on molecular graphs of arbitrary size☆24Updated 9 years ago
- Official Implementation for "Seq2seq Fingerprint: An Unsupervised Deep Molecular Embedding for Drug Discovery".☆39Updated 7 years ago
- Simplified and standard interface to a number of cheminformatics toolkits☆88Updated 2 years ago
- Keras implementation of Neural Graph Fingerprints as proposed by Duvenaud et al., 2015☆46Updated 6 years ago
- ☆51Updated 7 years ago
- ☆49Updated 8 years ago
- ☆113Updated 7 years ago
- Deep-learning models for Drug Discovery and Quantum Chemistry☆27Updated 8 years ago
- Materials from the 2016 RDKit UGM☆41Updated 8 years ago
- A Cuda/Thrust implementation of fingerprint similarity searching☆108Updated last year
- A high level cheminformatics package for the Scientific Python stack, built on RDKit.☆65Updated 5 years ago
- ☆65Updated 7 years ago
- Code repo for optimizing distributions of molecules.☆129Updated 6 years ago
- Molecular dynamics trajectory analysis in Tensorflow☆37Updated 8 years ago
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆54Updated 3 years ago
- RDKit Tools for the IPython Notebook☆46Updated 7 years ago
- Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)☆159Updated 7 years ago
- psi4+RDKit☆104Updated 6 months ago
- ☆31Updated 7 years ago
- A Python module to retrieve and compare SMILE strings of chemical compounds from the free ZINC online database☆83Updated 5 years ago
- DeepChem 2017: Deep Learning & NLP for Computational Chemistry, Biology & Nano-materials☆22Updated 7 years ago
- Visual Convolutional Neural Graph Fingerprints in Theano/Lasagne☆34Updated 9 years ago
- CheTo - Chemical Topic Modeling☆32Updated 4 years ago
- Template-free prediction of organic reaction outcomes☆160Updated 6 years ago
- Chemical Property Prediction with Graph Convolutional Networks☆60Updated 5 years ago
- A project to enable optimization of molecules by transforming them to and from a continuous representation.☆155Updated 8 years ago
- Molecular standardisation tool☆77Updated 5 years ago