Alternatives and similar repositories for BARTSmiles:

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

• valence-labs / mood-experiments
  Molecular Out-Of-Distribution
  ☆36Updated last year
• compsciencelab / mdCATH
  This repository houses all the scripts and notebooks utilized for generating, analyzing, and validating the mdCATH dataset. Some user ex…
  ☆34Updated 2 months ago
• rxn4chemistry / rxnaamapper
  Reaction SMILES-AA mapping via language modelling
  ☆29Updated 5 months ago
• HySonLab / Ligand_Generation
  Target-aware Variational Auto-encoders for Ligand Generation with Multimodal Protein Representation Learning
  ☆27Updated 8 months ago
• swansonk14 / chemfunc
  Useful functions for working with small molecules
  ☆44Updated 3 weeks ago
• iambic-therapeutics / np-bench
  A benchmark for 3D biomolecular structure prediction models
  ☆52Updated last month
• LDeng0205 / confidence-bootstrapping
  Implementation of the Confidence Bootstrapping procedure for protein-ligand docking.
  ☆27Updated 11 months ago
• Graylab / DFMDock
  DFMDock (Denoising Force Matching Dock), a diffusion model that unifies sampling and ranking within a single framework.
  ☆37Updated 3 weeks ago
• snu-lcbc / atom-in-SMILES
  Atom-in-SMILES tokenizer for SMILES strings.
  ☆34Updated 6 months ago
• anton-bushuiev / PPIformer
  Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)
  ☆47Updated 3 weeks ago
• RMeli / gnina-torch
  🔥 PyTorch implementation of GNINA scoring function for molecular docking
  ☆60Updated last month
• molecularmodelinglab / plantain
  Fast and accurate molecular docking with an AI pose scoring function
  ☆37Updated last year
• aspuru-guzik-group / group-selfies
  ☆58Updated last year
• Profluent-Internships / MMDiff
  Joint Sequence-Structure Generation of Nucleic Acid and Protein Complexes with SE(3)-Discrete Diffusion
  ☆54Updated 9 months ago
• rxn4chemistry / disconnection_aware_retrosynthesis
  ☆30Updated 2 years ago
• CDDLeiden / PCMol
  Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.
  ☆62Updated 2 months ago
• THGLab / LP-PDBBind
  ☆35Updated last year
• daenuprobst / molsetrep
  Molecular Set Representation Learning
  ☆46Updated 3 months ago
• AstraZeneca / DiffAbXL
  The official implementation of DiffAbXL benchmarked in the paper "Exploring Log-Likelihood Scores for Ranking Antibody Sequence Designs",…
  ☆65Updated 3 months ago
• feiglab / idpgan
  ☆45Updated last month
• shuyana / DiffusionProteinLigand
  ☆78Updated 11 months ago
• cch1999 / posecheck
  Pose checks for 3D Structure-based Drug Design methods
  ☆78Updated 3 months ago
• datamol-io / splito
  Machine Learning dataset splitting for life sciences.
  ☆27Updated 7 months ago
• aivant / ShapeLinker
  ☆22Updated 8 months ago
• SylwiaNowakowska / LLM_Fine_Tuning_Molecular_Properties
  Fine-tuning of ChemBERTA LLMs to predict molecules' HIV inhibition replication.
  ☆21Updated last year
• SigmaGenX / TamGen
  ☆23Updated 2 months ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆86Updated last year
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆24Updated 3 months ago
• ghiander / novana
  Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆48Updated 2 weeks ago