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
• RMeli / gnina-torch
  🔥 PyTorch implementation of GNINA scoring function for molecular docking
  ☆61Updated 3 weeks ago
• PatWalters / practical_cheminformatics_posts
  Practical Cheminformatics Blog Posts
  ☆59Updated last week
• iwatobipen / py4chemoinformatics
  Python for chemoinformatics
  ☆51Updated 5 years ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆86Updated last year
• PatWalters / yamc
  Yet another ML method comparison
  ☆17Updated 2 years ago
• mahendra-awale / medchem_moves
  ☆45Updated 4 years ago
• drorlab / combind
  Integrated physics-based and ligand-based modeling.
  ☆61Updated 2 years ago
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆32Updated last year
• openkinome / kinodata
  Collection of scripts / notebooks to reliably select datasets
  ☆28Updated last year
• Degiacomi-Lab / molearn
  protein conformational spaces meet machine learning
  ☆46Updated last week
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆74Updated 2 months 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
• jacquesboitreaud / OptiMol
  Optimization of binding affinities in chemical space for drug discovery
  ☆36Updated 2 years ago
• lhirschfeld / ChempropUncertaintyQuantification
  Message Passing Neural Networks for Molecule Property Prediction
  ☆24Updated 4 years ago
• rdkit / UGM_2020
  Materials from the (virtual) 2020 RDKit UGM
  ☆52Updated 4 years ago
• Hyunseung-Kim / molGCT
  ☆25Updated last year
• aspuru-guzik-group / assessing_mol_prediction_confidence
  https://arxiv.org/abs/2102.11439
  ☆20Updated 3 years ago
• PattanaikL / chiral_gnn
  ☆21Updated 2 years ago
• PDBeurope / arpeggio
  Calculation of interatomic interactions in molecular structures
  ☆90Updated 6 months ago
• suneelbvs / DiffDock
  Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"
  ☆26Updated 2 years ago
• jrwnter / mso
  Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…
  ☆77Updated 3 years ago
• openkinome / kinoml
  Structure-informed machine learning for kinase modeling
  ☆53Updated this week
• DS3Lab / RosENet
  ☆37Updated 4 years ago
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆64Updated 3 weeks ago
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆64Updated last month
• choderalab / openmm-tutorials
  Quickstart Python tutorials helping molecular dynamics practitioners get up to speed with OpenMM
  ☆48Updated 7 years ago
• jr-marchand / caviar
  // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition
  ☆45Updated last year
• XinhaoLi74 / MolPMoFiT
  ☆45Updated 2 years ago
• GLambard / SMILES-X
  Autonomous characterization of molecular compounds from small datasets without descriptors
  ☆43Updated 2 years ago