deepchem / deepchem-guiLinks
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
Sorting:
- Conda build recipe for the rdkit☆50Updated 3 years ago
- Deep-learning models for Drug Discovery and Quantum Chemistry☆27Updated 7 years ago
- Keras-based implementation of neural fingerprints, operating on molecular graphs of arbitrary size☆24Updated 8 years ago
- Chemical Property Prediction with Graph Convolutional Networks☆60Updated 5 years ago
- Molecular AutoEncoder in PyTorch☆90Updated 5 years ago
- ☆66Updated 5 years ago
- 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.☆63Updated 5 years ago
- A Cuda/Thrust implementation of fingerprint similarity searching☆105Updated last year
- Materials from the 2016 RDKit UGM☆40Updated 8 years ago
- Novel molecules from a reference shape!☆84Updated last year
- psi4+RDKit☆101Updated 3 weeks ago
- An open set of tools for automating tasks relating to small molecules☆65Updated 3 years ago
- ☆28Updated 2 years ago
- Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows☆152Updated 8 months ago
- ☆73Updated 2 years ago
- Population-based De Novo Molecule Generation, Using Grammatical Evolution☆41Updated 4 years ago
- ☆31Updated 6 years ago
- pythonic interface to virtual screening software☆87Updated 2 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆80Updated 5 years ago
- Simplified and standard interface to a number of cheminformatics toolkits☆88Updated last year
- OpenMM testbed for constant-pH methodologies.☆23Updated 3 years ago
- Challenge details, inputs, and results for the SAMPL7 series of challenges☆46Updated 3 years ago
- Structure-informed machine learning for kinase modeling☆54Updated this week
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 3 years ago
- DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity☆48Updated 2 years ago
- Model Evaluation Toolkit☆27Updated 6 years ago
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆33Updated 3 weeks ago
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆54Updated 3 years ago
- Molecule Validation and Standardization☆171Updated 5 years ago