Alternatives and similar repositories for bcpaff

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

• suneelbvs / DiffDock
  Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"
  ☆26Updated 3 years ago
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆34Updated last year
• cieplinski-tobiasz / smina-docking-benchmark
  ☆75Updated 3 years ago
• hesther / templatecorr
  Hierarchical template correction for chemical reactions
  ☆17Updated last year
• zielesny / ErtlFunctionalGroupsFinder
  ErtlFunctionalGroupsFinder for CDK
  ☆18Updated last year
• Laboratoire-de-Chemoinformatique / Reaction_Data_Cleaning
  Chemical reaction data cleaning
  ☆30Updated 3 years ago
• rdkit / PREFER
  ☆29Updated 2 years ago
• rxn4chemistry / disconnection_aware_retrosynthesis
  ☆31Updated 3 years ago
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆28Updated last year
• GT4SD / molgx-core
  IBM Molecule Generation Experience (MolGX) is a tool to accelerate an AI-driven design of new materials.
  ☆15Updated 3 years ago
• jensengroup / GB-GM
  Graph-based generative model
  ☆25Updated 6 years ago
• Carlssonlab / conformalpredictor
  Machine learning accelerated docking screens
  ☆65Updated 9 months ago
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆72Updated 5 months ago
• tevang / tutorials
  Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.
  ☆35Updated 4 years ago
• learningmatter-mit / PatentChem
  Downloads USPTO patents and finds molecules related to keyword queries
  ☆66Updated last year
• jacquesboitreaud / vina_docking
  Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina
  ☆22Updated 5 years ago
• MolecularAI / Icolos
  Icolos: A workflow manager for structure based post-processing of de novo generated small molecules
  ☆55Updated 2 years ago
• rinikerlab / molecular_time_series
  Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9
  ☆20Updated last year
• capoe / libpqr
  Bias-controlled 3D generative framework for structure-based ligand design
  ☆17Updated 3 years ago
• oxpig / CoPriNet
  Deep learning for compound price prediction
  ☆19Updated last year
• reymond-group / CASP-and-dataset-performance
  Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.
  ☆48Updated 4 years ago
• maxime-langevin / scaffold-constrained-generation
  ☆39Updated 5 years ago
• MolecularAI / SMILES-RL
  ☆19Updated 6 months ago
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆47Updated 4 years ago
• PattanaikL / chiral_gnn
  ☆21Updated 3 years ago
• deepchem / deepdock
  An experimental package for deep learning for molecular docking
  ☆20Updated 5 years ago
• greglandrum / aisem23
  Repository for the SCS Spring School on Digital Chemistry
  ☆20Updated 2 years ago
• samplchallenges / SAMPL9
  ☆31Updated 2 years ago
• LindeSchoenmaker / SMILES-corrector
  ☆28Updated last year
• czodrowskilab / 5minfame
  ☆38Updated 2 years ago