Alternatives and similar repositories for rxnaamapper

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

• rxn4chemistry / biocatalysis-model
  RXN for biochemical reactions
  ☆71Updated 3 years ago
• RMeli / gnina-torch
  🔥 PyTorch implementation of GNINA scoring function for molecular docking
  ☆70Updated 8 months ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆91Updated 2 months ago
• LDeng0205 / confidence-bootstrapping
  Implementation of the Confidence Bootstrapping procedure for protein-ligand docking.
  ☆27Updated last year
• anton-bushuiev / PPIformer
  Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)
  ☆49Updated last month
• molecularmodelinglab / plantain
  Fast and accurate molecular docking with an AI pose scoring function
  ☆42Updated last year
• CDDLeiden / PCMol
  Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.
  ☆68Updated 7 months ago
• wenhao-gao / SynNet
  ☆93Updated 2 years ago
• fimrie / DeLinker
  ☆38Updated 4 years ago
• iambic-therapeutics / np-bench
  A benchmark for 3D biomolecular structure prediction models
  ☆67Updated 6 months ago
• HUBioDataLab / SELFormer
  SELFormer: Molecular Representation Learning via SELFIES Language Models
  ☆103Updated 11 months ago
• hesther / enzymemap
  Python package to atom map, correct and suggest enzymatic reactions
  ☆39Updated last year
• cieplinski-tobiasz / smina-docking-benchmark
  ☆76Updated 3 years ago
• vsomnath / flexdock
  Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)
  ☆52Updated 5 months ago
• casperg92 / MaSIF_colab
  dMaSIF implementation for google colab
  ☆34Updated 2 years ago
• SigmaGenX / TamGen
  ☆39Updated 5 months ago
• shuyana / DiffusionProteinLigand
  ☆78Updated last year
• swansonk14 / chemfunc
  Useful functions for working with small molecules
  ☆55Updated 2 months ago
• recursionpharma / mole_public
  Recursion's molecular foundation model
  ☆64Updated 5 months ago
• ChatterjeeAyan / AI-Bind
  Interpretable AI pipeline improving binding predictions for novel protein targets and ligands
  ☆30Updated last year
• PDBeurope / ccdutils
  A set of python tools to deal with PDB chemical components definitions for small molecules, taken from the wwPDB Chemical Component Dicti…
  ☆70Updated last month
• amp91 / PeptideModels
  Code for peptide ligand design with machine learning models.
  ☆28Updated 11 months ago
• NasimAbdollahi / NodeCoder
  NodeCoder is a general framework based on graph convolutional neural network for protein function prediction.
  ☆33Updated last year
• MolecularAI / Icolos
  Icolos: A workflow manager for structure based post-processing of de novo generated small molecules
  ☆55Updated 2 years ago
• Boehringer-Ingelheim / pyPept
  pyPept: a python library to generate atomistic 2D and 3D representations of peptides
  ☆81Updated 2 weeks ago
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆34Updated last year
• AstraZeneca / DiffAbXL
  The official implementation of DiffAbXL benchmarked in the paper "Exploring Log-Likelihood Scores for Ranking Antibody Sequence Designs",…
  ☆88Updated 5 months ago
• Graylab / GeoDock
  Flexible Protein-Protein Docking with a Multi-Track Iterative Transformer.
  ☆98Updated last year
• drorlab / FRAME
  Fragment-based Molecular Expansion
  ☆25Updated last year
• moyiming1 / Retrosynthesis-pathway-ranking
  ☆23Updated 5 years ago