Alternatives and similar repositories for ErtlFunctionalGroupsFinder

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

• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 5 years ago
• UA-Libraries-Research-Data-Services / CSN_tutorial
  Jupyter Notebook Tutorials for Creating Chemical Space Networks
  ☆37Updated last year
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆47Updated 4 years ago
• kimeguida / ProCare
  ProCare: A Point Cloud Registration Approach to Align Protein Cavities
  ☆30Updated 2 years ago
• Jonas-Verhellen / MolecularGraphPareto
  ☆16Updated last year
• LindeSchoenmaker / SMILES-corrector
  ☆28Updated last year
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆45Updated 3 years ago
• Hyunseung-Kim / molGCT
  ☆26Updated last year
• PattanaikL / chiral_gnn
  ☆21Updated 3 years ago
• RedesignScience / AlphaSpace2
  Protein surface topographical mapping tool
  ☆28Updated 2 years ago
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆34Updated last year
• UnixJunkie / dimorphite_dl
  Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/
  ☆19Updated 3 years ago
• cbouy / ProLIF
  Protein-Ligand Interaction Fingerprints
  ☆21Updated 4 years ago
• keiserlab / e3fp-paper
  3D molecular fingerprints (E3FP) paper repo
  ☆15Updated 4 years ago
• samplchallenges / SAMPL9
  ☆31Updated 2 years ago
• gnina / SolTranNet
  Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility
  ☆39Updated 4 years ago
• wjm41 / soapgp
  Molecular Property Prediction using GP with a SOAP kernel
  ☆21Updated 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…
  ☆46Updated last year
• uibcdf / PyPharmer
  Python API for Pharmer
  ☆12Updated 6 years ago
• NREL / polyID
  ☆16Updated 3 weeks ago
• blackmints / InteractionNet
  ☆12Updated 5 years ago
• fate1997 / FFiNet
  Force field-inspired molecular representation learning model
  ☆21Updated 2 years ago
• fimrie / DEVELOP
  ☆14Updated 3 years ago
• MolecularAI / Icolos
  Icolos: A workflow manager for structure based post-processing of de novo generated small molecules
  ☆55Updated 2 years ago
• UAMCAntwerpen / LEADD
  Lamarckian Evolutionary Algorithm for de novo Drug Design
  ☆27Updated 2 years ago
• jacquesboitreaud / vina_docking
  Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina
  ☆22Updated 5 years ago
• moyiming1 / Retrosynthesis-pathway-ranking
  ☆23Updated 5 years ago
• coleygroup / rxn-ebm
  Energy-based modeling of chemical reactions
  ☆32Updated 2 years ago
• cadd-synthetic / GASA
  Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism
  ☆23Updated 2 years ago
• 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