Alternatives and similar repositories for deepchem-gui

Users that are interested in deepchem-gui are comparing it to the libraries listed below

• rdkit / conda-rdkit
  Conda build recipe for the rdkit
  ☆51Updated 4 years ago
• deepchem / torchchem
  An experimental repo for experimenting with PyTorch models
  ☆37Updated 2 years ago
• keiserlab / keras-neural-graph-fingerprint
  Keras implementation of Neural Graph Fingerprints as proposed by Duvenaud et al., 2015
  ☆46Updated 7 years ago
• GUR9000 / KerasNeuralFingerprint
  Keras-based implementation of neural fingerprints, operating on molecular graphs of arbitrary size
  ☆24Updated 9 years ago
• schrodinger / schrodingerdeepchem
  Deep-learning models for Drug Discovery and Quantum Chemistry
  ☆28Updated 8 years ago
• rdkit / CheTo
  CheTo - Chemical Topic Modeling
  ☆33Updated 4 years ago
• samplchallenges / SAMPL6
  Challenge inputs, details, and results for the SAMPL6 series of challenges
  ☆54Updated 3 years ago
• lewisacidic / scikit-chem
  A high level cheminformatics package for the Scientific Python stack, built on RDKit.
  ☆63Updated 5 years ago
• choderalab / ensembler
  Automated omics-scale protein modeling and simulation setup.
  ☆53Updated 4 years ago
• XericZephyr / seq2seq-fingerprint
  Official Implementation for "Seq2seq Fingerprint: An Unsupervised Deep Molecular Embedding for Drug Discovery".
  ☆39Updated 7 years ago
• cxhernandez / molencoder
  Molecular AutoEncoder in PyTorch
  ☆92Updated 2 weeks ago
• rdkit / UGM_2016
  Materials from the 2016 RDKit UGM
  ☆41Updated 9 years ago
• schrodinger / gpusimilarity
  A Cuda/Thrust implementation of fingerprint similarity searching
  ☆110Updated 2 years ago
• rasbt / smilite
  A Python module to retrieve and compare SMILE strings of chemical compounds from the free ZINC online database
  ☆83Updated 5 years ago
• Merck / DeepNeuralNet-QSAR
  ☆65Updated 7 years ago
• Autodesk / molecular-design-toolkit
  Notebook-integrated tools for molecular simulation and visualization
  ☆171Updated 7 years ago
• cinfony / cinfony
  Simplified and standard interface to a number of cheminformatics toolkits
  ☆88Updated 2 years ago
• aspuru-guzik-group / ORGANIC
  Code repo for optimizing distributions of molecules.
  ☆129Updated 6 years ago
• connorcoley / conv_qsar_fast
  ☆49Updated 8 years ago
• jnwei-zz / neural_reaction_fingerprint
  ☆51Updated 8 years ago
• chennnnnyize-zz / Generative-Molecules
  ☆31Updated 7 years ago
• debbiemarkslab / neural-fingerprint-theano
  Visual Convolutional Neural Graph Fingerprints in Theano/Lasagne
  ☆34Updated 9 years ago
• BarathiGanesh-HB / DeepChem-Workshop
  DeepChem 2017: Deep Learning & NLP for Computational Chemistry, Biology & Nano-materials
  ☆23Updated 8 years ago
• tsudalab / ChemGE
  Population-based De Novo Molecule Generation, Using Grammatical Evolution
  ☆41Updated 4 years ago
• connorcoley / ochem_predict_nn
  ☆113Updated 7 years ago
• isayev / ANI1_dataset
  A data set of 20 million calculated off-equilibrium conformations for organic molecules
  ☆99Updated 3 years ago
• apahl / rdkit_ipynb_tools
  RDKit Tools for the IPython Notebook
  ☆46Updated 7 years ago
• wengong-jin / chemprop
  Chemical Property Prediction with Graph Convolutional Networks
  ☆60Updated 5 years ago
• mdtraj / tftraj
  Molecular dynamics trajectory analysis in Tensorflow
  ☆37Updated 8 years ago
• samplchallenges / SAMPL7
  Challenge details, inputs, and results for the SAMPL7 series of challenges
  ☆48Updated 4 years ago