Alternatives and similar repositories for mrl:

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

• jscant / PointVS
  SE(3)-equivariant point cloud networks for virtual screening
  ☆20Updated last year
• MolecularAI / exahustive_search_mol2mol
  ☆11Updated 4 months ago
• LumosBio / MolData
  A Molecular Benchmark for Disease and Target Based Machine Learning
  ☆26Updated 3 years ago
• rxn4chemistry / disconnection_aware_retrosynthesis
  ☆30Updated 2 years ago
• kimeguida / ProCare
  ProCare: A Point Cloud Registration Approach to Align Protein Cavities
  ☆29Updated 2 years ago
• wenhao-gao / askcos_synthesizability
  ☆28Updated 2 years ago
• volkamerlab / kissim
  Subpocket-based fingerprint for kinase pocket comparison
  ☆32Updated last year
• ncats / herg-ml
  ☆16Updated 2 years ago
• swansonk14 / chemfunc
  Useful functions for working with small molecules
  ☆44Updated 3 weeks ago
• deepchem / deepdock
  An experimental package for deep learning for molecular docking
  ☆20Updated 4 years ago
• CCBatIIT / AlGDock
  Molecular docking with Alchemical Interaction Grids
  ☆26Updated this week
• rochoa85 / dockECR
  dockECR: open consensus docking and ranking protocol for virtual screening of small molecules
  ☆26Updated 3 years ago
• RMeli / gnina-torch
  🔥 PyTorch implementation of GNINA scoring function for molecular docking
  ☆60Updated last month
• fimrie / DeLinker
  ☆38Updated 4 years ago
• DeepGraphLearning / CGCF-ConfGen
  Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)
  ☆22Updated 3 years ago
• ohuelab / QEPPI
  Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions
  ☆18Updated last year
• aivant / ShapeLinker
  ☆22Updated 8 months ago
• Laboratoire-de-Chemoinformatique / hyfactor
  Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".
  ☆17Updated 2 years ago
• keiserlab / autofragdiff
  ☆25Updated 8 months ago
• capoe / libpqr
  Bias-controlled 3D generative framework for structure-based ligand design
  ☆17Updated 2 years ago
• PaccMann / paccmann_kinase_binding_residues
  Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pub…
  ☆36Updated 2 years ago
• alexarnimueller / SMILES_generator
  Generative RNN for molecule de novo design
  ☆18Updated 3 years ago
• AlzbetaTuerkova / Drug-Repurposing-in-KNIME
  An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data
  ☆14Updated 4 years ago
• SeonghwanSeo / BBAR
  Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)
  ☆28Updated 4 months ago
• aretasg / dockit
  High-throughput molecular docking with multiple targets and ligands using Vina series engines
  ☆30Updated 4 years ago
• oxpig / MolSnapper
  ☆23Updated 3 months ago
• suneelbvs / DiffDock
  Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"
  ☆25Updated 2 years ago
• ncats / ncats-adme
  The source code for ADME@NCATS application that hosts prediction models for ADME properties. Link to application: https://opendata.ncats.…
  ☆32Updated 3 months ago
• zjujdj / IGN
  InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…
  ☆30Updated 3 years ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆86Updated last year