Alternatives and similar repositories for neural-fingerprint-theano

Users that are interested in neural-fingerprint-theano are comparing it to the libraries listed below

• momeara / DeepSEA
  Similarity Ensemble Approach with deep learning substance fingerprints
  ☆61Updated 9 years ago
• rdkit / conda-rdkit
  Conda build recipe for the rdkit
  ☆51Updated 3 years ago
• keiserlab / keras-neural-graph-fingerprint
  Keras implementation of Neural Graph Fingerprints as proposed by Duvenaud et al., 2015
  ☆46Updated 6 years ago
• XericZephyr / seq2seq-fingerprint
  Official Implementation for "Seq2seq Fingerprint: An Unsupervised Deep Molecular Embedding for Drug Discovery".
  ☆39Updated 7 years ago
• undeadpixel / reinvent-gdb13
  A Recurrent Neural Network implementation that uses SMILES strings to generate molecules from GDB-13
  ☆30Updated 6 years ago
• connorcoley / conv_qsar_fast
  ☆49Updated 8 years ago
• ml-jku / lsc
  Large-scale comparison of machine learning methods for drug target prediction on ChEMBL
  ☆35Updated 5 years ago
• lewisacidic / scikit-chem
  A high level cheminformatics package for the Scientific Python stack, built on RDKit.
  ☆65Updated 5 years ago
• PatWalters / metk
  Model Evaluation Toolkit
  ☆27Updated 6 years ago
• GUR9000 / KerasNeuralFingerprint
  Keras-based implementation of neural fingerprints, operating on molecular graphs of arbitrary size
  ☆24Updated 9 years ago
• sirimullalab / DLSCORE
  DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity
  ☆48Updated 2 years ago
• gadsbyfly / PyBioMed
  machine learning, molecular descriptor
  ☆118Updated 2 years ago
• wengong-jin / chemprop
  Chemical Property Prediction with Graph Convolutional Networks
  ☆60Updated 5 years ago
• flatkinson / standardiser
  Molecular standardisation tool
  ☆77Updated 5 years ago
• emmijokinen / mgpfusion
  mGPfusion is a Gaussian process based method for predicting stability changes upon single and multiple mutations of proteins that comple…
  ☆15Updated 7 years ago
• conradry / pytorch-rgn
  Recurrent Geometric Network in Pytorch
  ☆28Updated 4 years ago
• chennnnnyize-zz / Generative-Molecules
  ☆31Updated 7 years ago
• nyu-dl / conditional-molecular-design-ssvae
  ☆50Updated last year
• rdkit / UGM_2018
  2018 RDKit UGM
  ☆14Updated 7 years ago
• pulimeng / DeepDrug3D
  A convolutional neural network for classifying binding pockets based on spatial and chemical information extracted from the pockets.
  ☆104Updated 4 years ago
• reymond-group / mhfp
  Molecular MHFP fingerprints for cheminformatics applications
  ☆92Updated 2 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
• choderalab / ensembler
  Automated omics-scale protein modeling and simulation setup.
  ☆53Updated 4 years ago
• rdkit / UGM_2016
  Materials from the 2016 RDKit UGM
  ☆40Updated 8 years ago
• samplchallenges / SAMPL6
  Challenge inputs, details, and results for the SAMPL6 series of challenges
  ☆54Updated 3 years ago
• bioinf-jku / FCD
  Fréchet ChemNet Distance: A quality measure for generative models for molecules
  ☆85Updated last year
• eliberis / parapred
  Paratope Prediction using Deep Learning
  ☆61Updated 2 years ago
• ericmjl / protein-interaction-network
  Computes a molecular graph for protein structures.
  ☆58Updated this week
• wenhao-gao / askcos_synthesizability
  ☆28Updated 3 years ago
• BenevolentAI / DeeplyTough
  DeeplyTough: Learning Structural Comparison of Protein Binding Sites
  ☆166Updated 2 years ago