Alternatives and similar repositories for tftraj

Users that are interested in tftraj are comparing it to the libraries listed below

• cxhernandez / molencoder
  Molecular AutoEncoder in PyTorch
  ☆90Updated 5 years ago
• deepchem / deepchem-gui
  A simple web GUI for DeepChem
  ☆62Updated last year
• keiserlab / keras-neural-graph-fingerprint
  Keras implementation of Neural Graph Fingerprints as proposed by Duvenaud et al., 2015
  ☆46Updated 6 years ago
• HIPS / molecule-autoencoder
  A project to enable optimization of molecules by transforming them to and from a continuous representation.
  ☆155Updated 8 years ago
• jnwei-zz / neural_reaction_fingerprint
  ☆51Updated 7 years ago
• lamoureux-lab / TorchProteinLibrary
  PyTorch library of layers acting on protein representations
  ☆119Updated last year
• deepchem / torchchem
  An experimental repo for experimenting with PyTorch models
  ☆36Updated 2 years ago
• rdkit / conda-rdkit
  Conda build recipe for the rdkit
  ☆51Updated 3 years ago
• choderalab / ensembler
  Automated omics-scale protein modeling and simulation setup.
  ☆53Updated 3 years ago
• markovmodel / mdshare
  Get access to our MD data files.
  ☆29Updated last year
• BarathiGanesh-HB / DeepChem-Workshop
  DeepChem 2017: Deep Learning & NLP for Computational Chemistry, Biology & Nano-materials
  ☆22Updated 7 years ago
• msultan / vde_metadynamics
  Enhanced protein mutational sampling using time-lagged variational autoencoders
  ☆30Updated 7 years ago
• proteneer / khan
  ☆11Updated 6 years ago
• momeara / DeepSEA
  Similarity Ensemble Approach with deep learning substance fingerprints
  ☆61Updated 9 years ago
• feiglab / sars-cov-2-proteins
  ☆21Updated 5 years ago
• ElofssonLab / pcons-fold
  Pipeline for protein folding using PconsC and Rosetta
  ☆18Updated 7 years ago
• nyu-dl / dl4chem-geometry
  ☆63Updated 6 years ago
• choderalab / openmm-tutorials
  Quickstart Python tutorials helping molecular dynamics practitioners get up to speed with OpenMM
  ☆49Updated 8 years ago
• GUR9000 / KerasNeuralFingerprint
  Keras-based implementation of neural fingerprints, operating on molecular graphs of arbitrary size
  ☆24Updated 8 years ago
• XericZephyr / seq2seq-fingerprint
  Official Implementation for "Seq2seq Fingerprint: An Unsupervised Deep Molecular Embedding for Drug Discovery".
  ☆39Updated 7 years ago
• bioinf-jku / FCD
  Fréchet ChemNet Distance: A quality measure for generative models for molecules
  ☆85Updated last year
• chennnnnyize-zz / Generative-Molecules
  ☆31Updated 7 years ago
• muammar / ml4chem
  ML4Chem: Machine Learning for Chemistry and Materials
  ☆98Updated 9 months ago
• noegroup / paper_boltzmann_generators
  ☆88Updated 3 years ago
• LamUong / Generate-novel-molecules-with-LSTM
  Novel molecules generation with LSTM
  ☆18Updated 5 years ago
• msmbuilder / msmexplorer
  Data visualizations for biomolecular dynamics
  ☆17Updated 6 years ago
• schrodinger / gpusimilarity
  A Cuda/Thrust implementation of fingerprint similarity searching
  ☆107Updated last year
• choderalab / gimlet
  Graph Inference on MoLEcular Topology
  ☆26Updated 2 years ago
• Autodesk / molecular-design-toolkit
  Notebook-integrated tools for molecular simulation and visualization
  ☆167Updated 7 years ago
• atomistic-machine-learning / dtnn
  Deep Tensor Neural Network
  ☆77Updated 8 years ago