Alternatives and similar repositories for libpqr:

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

• Laboratoire-de-Chemoinformatique / hyfactor
  Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".
  ☆18Updated 2 years ago
• michael1788 / hybridCLMs
  Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»
  ☆11Updated 3 years ago
• MolecularAI / reinvent-hitl
  Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".
  ☆23Updated 2 years ago
• LindeSchoenmaker / SMILES-corrector
  ☆26Updated 11 months ago
• alexarnimueller / SMILES_generator
  Generative RNN for molecule de novo design
  ☆18Updated 3 years ago
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 5 years ago
• 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
• cbouy / ProLIF
  Protein-Ligand Interaction Fingerprints
  ☆19Updated 4 years ago
• oxpig / fragment-ranking
  A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …
  ☆9Updated 2 years ago
• bigginlab / WaterDock-2.0
  WaterDock-2.0 implementation with Akshay Sridhar
  ☆15Updated last year
• blackmints / InteractionNet
  ☆12Updated 4 years ago
• aivant / ShapeLinker
  ☆23Updated 10 months ago
• jcheminform / fpadmet
  ☆9Updated 3 years ago
• uibcdf / PyPharmer
  Python API for Pharmer
  ☆12Updated 5 years ago
• ryienh / graph-dock
  GNN enabled surrogate modeling for chemical docking
  ☆14Updated 2 years ago
• kimeguida / ProCare
  ProCare: A Point Cloud Registration Approach to Align Protein Cavities
  ☆29Updated 2 years ago
• dkoes / conformer_analysis
  ☆15Updated last year
• LBLQMM / MACAW
  ☆14Updated 2 years ago
• compsciencelab / PromptSMILES
  Scaffold decoration and fragment linking with chemical language models and RL
  ☆25Updated 3 weeks ago
• oxpig / MolSnapper
  ☆24Updated 5 months ago
• Jonas-Verhellen / MolecularGraphPareto
  ☆13Updated last year
• fimrie / DEVELOP
  ☆14Updated 3 years ago
• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆24Updated 3 weeks ago
• cyclica / deriver
  ☆10Updated last year
• MolecularAI / Lib-INVENT-dataset
  ☆19Updated 2 years ago
• schwallergroup / fsscore
  ☆17Updated 8 months ago
• MolecularAI / route-distances
  Tools and routines to calculate distances between synthesis routes and to cluster them.
  ☆21Updated last week
• AspirinCode / GENiPPI
  Interface-aware molecular generative framework for protein-protein interaction modulators
  ☆13Updated 3 months ago
• KeenThera / fragment_generation
  ☆12Updated 2 years ago
• coleygroup / shepherd-score
  Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]
  ☆21Updated 2 months ago