connorcoley / conv_qsar_fast

Related projects ⓘ

Alternatives and complementary repositories for conv_qsar_fast

• stan-his / DeepFMPO
  Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"
  ☆67Updated 3 years ago
• Coughy1991 / Reaction_condition_recommendation
  Code for training machine learning model for reaction condition prediction
  ☆37Updated 4 years ago
• ETHmodlab / virtual_libraries
  Supporting code for the paper «Generative molecular design in low data regimes»
  ☆64Updated 3 years ago
• jrwnter / mso
  Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…
  ☆76Updated 3 years ago
• pandegroup / reaction_prediction_seq2seq
  ☆65Updated 4 years ago
• bigchem / retrosynthesis
  Applying deep neural networks for retrosynthesis tasks
  ☆35Updated 4 years ago
• liutairan / eMolFrag
  eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.
  ☆48Updated 4 years ago
• cieplinski-tobiasz / smina-docking-benchmark
  ☆67Updated 2 years ago
• playmolecule / ligdream
  Novel molecules from a reference shape!
  ☆82Updated 9 months ago
• CanisW / TF3P
  Three-dimensional force fields fingerprints
  ☆28Updated 2 years ago
• tsudalab / ChemGE
  Population-based De Novo Molecule Generation, Using Grammatical Evolution
  ☆40Updated 3 years ago
• ardigen / mol-cycle-gan
  Mol-CycleGAN - a generative model for molecular optimization
  ☆75Updated 5 years ago
• connorcoley / retrosim
  ☆83Updated 6 years ago
• ETHmodlab / BIMODAL
  Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).
  ☆53Updated 4 years ago
• XericZephyr / seq2seq-fingerprint
  Official Implementation for "Seq2seq Fingerprint: An Unsupervised Deep Molecular Embedding for Drug Discovery".
  ☆40Updated 6 years ago
• connorcoley / retrotemp
  Retrosynthesis by template prediction (a la Segler and Waller)
  ☆29Updated 6 years ago
• nyu-dl / dl4chem-mgm
  ☆68Updated 2 years ago
• connorcoley / ochem_predict_nn
  ☆111Updated 6 years ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆63Updated 9 months ago
• NU-CUCIS / CheMixNet
  Mixed DNN Architectures for Predicting Properties using Multiple Molecular Representations
  ☆23Updated 4 years ago
• maxime-langevin / scaffold-constrained-generation
  ☆37Updated 3 years ago
• connorcoley / rexgen_direct
  Template-free prediction of organic reaction outcomes
  ☆151Updated 5 years ago
• rdkit / benchmarking_platform
  ☆26Updated last year
• undeadpixel / reinvent-scaffold-decorator
  A SMILES-based encoder-decoder architecture for molecular scaffold decoration
  ☆78Updated 4 years ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆86Updated last year
• connorcoley / scscore
  ☆93Updated 3 years ago
• Chemoinformatics / InnerOuterRNN
  Inner- and Outer Recursive Neural Networks for Chemoinformatics
  ☆32Updated 3 years ago
• rdkit / rdkit-orig
  Older clone of the RDKit subversion repository at http://sourceforge.net/projects/rdkit/
  ☆22Updated 6 years ago
• connorcoley / rdchiral
  Wrapper for RDKit's RunReactants to improve stereochemistry handling
  ☆154Updated last year