Alternatives and similar repositories for EdgeSHAPer:

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

• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆31Updated 11 months ago
• LDeng0205 / confidence-bootstrapping
  Implementation of the Confidence Bootstrapping procedure for protein-ligand docking.
  ☆26Updated 11 months ago
• Minys233 / Dynaformer
  ☆29Updated 7 months ago
• casperg92 / MaSIF_colab
  dMaSIF implementation for google colab
  ☆29Updated last year
• keiserlab / autofragdiff
  ☆24Updated 8 months ago
• YinanHuang / 3DLinker
  An E(3) Equivariant Variational Autoencoder for Molecular Linker Design
  ☆46Updated 2 years ago
• anton-bushuiev / PPIformer
  Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)
  ☆47Updated 2 weeks ago
• SeonghwanSeo / BBAR
  Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)
  ☆28Updated 4 months ago
• blackmints / InteractionNet
  ☆12Updated 4 years ago
• molecularmodelinglab / plantain
  Fast and accurate molecular docking with an AI pose scoring function
  ☆37Updated 11 months ago
• jostorge / diffusion-hopping
  DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping
  ☆31Updated last year
• maxime-langevin / scaffold-constrained-generation
  ☆37Updated 4 years ago
• HamidHadipour / Deep-clustering-of-small-molecules-at-large-scale-via-variational-autoencoder-embedding-and-K-means
  ☆15Updated 10 months ago
• itakigawa / pyg_chemprop
  A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.
  ☆20Updated 2 years ago
• RMeli / gnina-torch
  🔥 PyTorch implementation of GNINA scoring function for molecular docking
  ☆59Updated last month
• stemylonas / DeepSurf
  A surface-based deep learning approach for the prediction of ligand binding sites on proteins
  ☆39Updated last year
• illidanlab / MolSearch
  Implementation of MolSearch paper
  ☆22Updated last year
• cadd-synthetic / GASA
  Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism
  ☆20Updated last year
• schwallergroup / mhnn
  Molecular Hypergraph Neural Network
  ☆32Updated 6 months ago
• shenwanxiang / ChemBench
  MoleculeNet benchmark dataset & MolMapNet dataset
  ☆62Updated 2 years ago
• m-mokaya / RIOP
  ☆17Updated last year
• DrugBud-Suite / DockM8
  All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
  ☆36Updated 2 weeks ago
• Bhattacharya-Lab / EquiPNAS
  pLM-informed E(3) equivariant deep graph neural networks for protein-nucleic acid binding site prediction
  ☆21Updated 9 months ago
• MinkaiXu / ConfVAE-ICML21
  An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)
  ☆51Updated 3 years ago
• rdk / p2rank-datasets
  Datasets for P2Rank project. https://github.com/rdk/p2rank
  ☆17Updated 2 months ago
• davidbuterez / mf-pcba
  Source code accompanying the 'MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning' paper
  ☆25Updated last year
• biomed-AI / GraphPPIS
  ☆50Updated 5 months ago
• futianfan / DST
  (differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)
  ☆26Updated last year
• ml-jku / vnegnn
  ☆31Updated 9 months ago
• Shen-Lab / CPAC
  [Bioinformatics 2022] Cross-Modality and Self-Supervised Protein Embedding for Compound-Protein Affinity and Contact Prediction
  ☆13Updated 7 months ago