Alternatives and similar repositories for cheminfotutorial1023:

Users that are interested in cheminfotutorial1023 are comparing it to the libraries listed below

• toshikiochiai / NPVAE
  ☆19Updated last year
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]
  ☆62Updated this week
• coleygroup / shepherd-score
  Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]
  ☆21Updated 2 months ago
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆43Updated 3 years ago
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆24Updated last year
• DrugBud-Suite / DockM8
  All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
  ☆41Updated 2 months ago
• molML / traversing_chem_space
  ☆22Updated 8 months ago
• cbi-society / cheminfo_tutorial_20241028_pub
  ☆34Updated 5 months ago
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆38Updated last year
• MolecularAI / Lib-INVENT-dataset
  ☆19Updated 2 years ago
• Hyunseung-Kim / molGCT
  ☆25Updated last year
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆54Updated 2 years ago
• vfscalfani / CSN_tutorial
  Jupyter Notebook Tutorials for Creating Chemical Space Networks
  ☆34Updated last year
• mahendra-awale / medchem_moves
  ☆45Updated 4 years ago
• knu-lcbc / MolForge
  ☆23Updated last year
• vtarasv / pocket-cfdm
  Augmenting a training dataset of the generative diffusion model for molecular docking with artificial binding pockets
  ☆10Updated 11 months ago
• forlilab / Ringtail
  Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
  ☆47Updated 3 weeks ago
• brueckna2020 / MDFit
  Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics
  ☆17Updated last year
• RekerLab / DeepDelta
  DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…
  ☆47Updated last year
• liutairan / eMolFrag
  eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.
  ☆49Updated 4 years ago
• ohuelab / QEPPI
  Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions
  ☆18Updated last year
• suneelbvs / DiffDock
  Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"
  ☆26Updated 2 years ago
• MolecularAI / DockStreamCommunity
  ☆26Updated 2 years ago
• MarieOestreich / DrugDiff
  ☆34Updated last month
• RPirie96 / RGMolSA
  ☆34Updated last year
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆32Updated last year
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆52Updated last year
• Coughy1991 / Reaction_condition_recommendation
  Code for training machine learning model for reaction condition prediction
  ☆41Updated 4 years ago
• qiangbo1222 / Uni-RXN-official
  ☆27Updated last year
• biomed-AI / DRlinker
  ☆24Updated 2 years ago