deepchem / deepchem-gui
A simple web GUI for DeepChem
☆59Updated last year
Alternatives and similar repositories for deepchem-gui:
Users that are interested in deepchem-gui are comparing it to the libraries listed below
- An experimental repo for experimenting with PyTorch models☆35Updated 2 years ago
- A high level cheminformatics package for the Scientific Python stack, built on RDKit.☆64Updated 4 years ago
- Molecular AutoEncoder in PyTorch☆90Updated 4 years ago
- Conda build recipe for the rdkit☆51Updated 3 years ago
- Keras-based implementation of neural fingerprints, operating on molecular graphs of arbitrary size☆24Updated 8 years ago
- Simplified and standard interface to a number of cheminformatics toolkits☆87Updated last year
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆53Updated 3 years ago
- psi4+RDKit☆99Updated 2 years ago
- Deep-learning models for Drug Discovery and Quantum Chemistry☆27Updated 7 years ago
- Structure-informed machine learning for kinase modeling☆53Updated this week
- Novel molecules from a reference shape!☆84Updated last year
- Chemical Property Prediction with Graph Convolutional Networks☆60Updated 5 years ago
- An open set of tools for automating tasks relating to small molecules☆64Updated 3 years ago
- ☆64Updated 6 years ago
- CheTo - Chemical Topic Modeling☆32Updated 3 years ago
- 2018 RDKit UGM☆14Updated 6 years ago
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆33Updated last week
- Molecular bloom filter tool☆116Updated this week
- A Cuda/Thrust implementation of fingerprint similarity searching☆104Updated last year
- RDKit wrapper☆49Updated 11 months ago
- A data set of 20 million calculated off-equilibrium conformations for organic molecules☆97Updated 2 years ago
- RDKit Tools for the IPython Notebook☆46Updated 6 years ago
- Reaction Decoder Tool (RDT) - Atom Atom Mapping Tool☆75Updated 3 years ago
- Population-based De Novo Molecule Generation, Using Grammatical Evolution☆41Updated 4 years ago
- ☆66Updated 5 years ago
- ☆49Updated 7 years ago
- ☆16Updated 5 years ago
- ☆31Updated 6 years ago
- ☆62Updated 5 years ago
- Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows☆149Updated 5 months ago