Alternatives and similar repositories for fcd_torch

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

• cch1999 / posecheck
  Pose checks for 3D Structure-based Drug Design methods
  ☆88Updated 9 months ago
• wenhao-gao / SynNet
  ☆91Updated 2 years ago
• RMeli / gnina-torch
  🔥 PyTorch implementation of GNINA scoring function for molecular docking
  ☆69Updated 5 months ago
• nyu-dl / dl4chem-mgm
  ☆67Updated 3 years ago
• cieplinski-tobiasz / smina-docking-benchmark
  ☆74Updated 2 years ago
• YinanHuang / 3DLinker
  An E(3) Equivariant Variational Autoencoder for Molecular Linker Design
  ☆47Updated 2 years ago
• LLNL / FAST
  Fusion models for Atomic and molecular STructures (FAST)
  ☆92Updated 2 years ago
• maxime-langevin / scaffold-constrained-generation
  ☆38Updated 4 years ago
• aspuru-guzik-group / group-selfies
  ☆66Updated 2 years ago
• ETHmodlab / virtual_libraries
  Supporting code for the paper «Generative molecular design in low data regimes»
  ☆64Updated 4 years ago
• sab148 / MiSaTo-dataset
  ☆28Updated 2 years ago
• Hyunseung-Kim / molGCT
  ☆26Updated last year
• aspuru-guzik-group / stoned-selfies
  This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…
  ☆129Updated last year
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆33Updated last year
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆89Updated 2 years ago
• Genentech / Voxbind
  ☆26Updated last year
• Rose-STL-Lab / LIMO
  generative model for drug discovery
  ☆64Updated last month
• undeadpixel / reinvent-scaffold-decorator
  A SMILES-based encoder-decoder architecture for molecular scaffold decoration
  ☆81Updated 5 years ago
• shenwanxiang / ChemBench
  MoleculeNet benchmark dataset & MolMapNet dataset
  ☆63Updated 3 years ago
• PaccMann / chemical_representation_learning_for_toxicity_prediction
  Chemical representation learning paper in Digital Discovery
  ☆61Updated last year
• gncs / graphdg
  Generative model for molecular distance geometry
  ☆38Updated 2 years ago
• shuyana / DiffusionProteinLigand
  ☆78Updated last year
• recursionpharma / mole_public
  Recursion's molecular foundation model
  ☆59Updated 2 months ago
• HyunSeobKim / CHEM-BERT
  pre-training BERT with molecular data
  ☆48Updated 3 years ago
• bioinf-jku / FCD
  Fréchet ChemNet Distance: A quality measure for generative models for molecules
  ☆84Updated last year
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆82Updated last year
• keiradams / SQUID
  Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"
  ☆66Updated 8 months ago
• jrwnter / mso
  Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…
  ☆79Updated 4 years ago
• drorlab / combind
  Integrated physics-based and ligand-based modeling.
  ☆64Updated 3 years ago
• MolecularAI / pysmilesutils
  Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)
  ☆80Updated last year