Alternatives and similar repositories for paccmann_sarscov2:

Users that are interested in paccmann_sarscov2 are comparing it to the libraries listed below

• PaccMann / paccmann_chemistry
  Generative models of chemical data for PaccMann^RL
  ☆14Updated last year
• YunjaeChoi / vaemols
  Variational Autoencoder for Molecules
  ☆31Updated 6 years ago
• PaccMann / paccmann_rl
  Code pipeline for the PaccMann^RL in iScience: https://www.cell.com/iscience/fulltext/S2589-0042(21)00237-6
  ☆32Updated 3 years ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆86Updated last year
• rdkit / UGM_2020
  Materials from the (virtual) 2020 RDKit UGM
  ☆52Updated 4 years ago
• PattanaikL / chiral_gnn
  ☆21Updated 2 years ago
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆64Updated this week
• PatWalters / kmeans
  K-means clustering
  ☆22Updated 3 years ago
• jacquesboitreaud / OptiMol
  Optimization of binding affinities in chemical space for drug discovery
  ☆36Updated 2 years ago
• openkinome / kinodata
  Collection of scripts / notebooks to reliably select datasets
  ☆28Updated last year
• gnina / SolTranNet
  Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility
  ☆35Updated 3 years ago
• mahendra-awale / medchem_moves
  ☆44Updated 4 years ago
• openkinome / kinoml
  Structure-informed machine learning for kinase modeling
  ☆53Updated last month
• 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
• MolecularAI / pysmilesutils
  Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)
  ☆76Updated 8 months ago
• sriniker / TDT-tutorial-2014
  Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted pred…
  ☆24Updated 7 years ago
• rxn4chemistry / disconnection_aware_retrosynthesis
  ☆30Updated 2 years ago
• jr-marchand / caviar
  // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition
  ☆44Updated last year
• moyiming1 / Retrosynthesis-pathway-ranking
  ☆21Updated 4 years ago
• PatWalters / practical_cheminformatics_posts
  Practical Cheminformatics Blog Posts
  ☆57Updated this week
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆32Updated 11 months ago
• PatWalters / solubility
  An implementation of Delaney's ESOL method using the RDKit
  ☆56Updated 6 years ago
• EBjerrum / molvecgen
  Molecular vectorization and batch generation
  ☆51Updated 3 years ago
• samplchallenges / SAMPL8
  Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges
  ☆23Updated this week
• CanisW / TF3P
  Three-dimensional force fields fingerprints
  ☆28Updated 3 years ago
• Coughy1991 / Reaction_condition_recommendation
  Code for training machine learning model for reaction condition prediction
  ☆39Updated 4 years ago
• liutairan / eMolFrag
  eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.
  ☆49Updated 4 years ago
• tevang / tutorials
  Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.
  ☆33Updated 4 years ago
• PatWalters / yamc
  Yet another ML method comparison
  ☆17Updated 2 years ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆73Updated last month