Alternatives and similar repositories for eMolFrag:

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

• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆74Updated 2 months ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆86Updated last year
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆75Updated last year
• mahendra-awale / medchem_moves
  ☆45Updated 4 years ago
• PatWalters / TS
  Thompson Sampling
  ☆65Updated 2 months ago
• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆48Updated last year
• protocaller / ProtoCaller
  Full automation of relative protein-ligand binding free energy calculations in GROMACS
  ☆44Updated 3 years ago
• oxpig / DEVELOP
  ☆56Updated last year
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆44Updated 3 months ago
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆24Updated last year
• czodrowskilab / VSFlow
  ☆85Updated last month
• czodrowskilab / Machine-learning-meets-pKa
  ☆73Updated last year
• keiradams / SQUID
  Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"
  ☆61Updated 3 months ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆45Updated last year
• RMeli / gnina-torch
  🔥 PyTorch implementation of GNINA scoring function for molecular docking
  ☆61Updated 2 weeks ago
• Vfold-RNA / RLDOCK
  ☆31Updated 11 months ago
• brueckna2020 / MDFit
  Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics
  ☆18Updated last year
• drorlab / combind
  Integrated physics-based and ligand-based modeling.
  ☆61Updated 2 years ago
• ghiander / novana
  Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆51Updated 2 weeks ago
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆64Updated last month
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]
  ☆54Updated 2 months ago
• Carlssonlab / conformalpredictor
  Machine learning accelerated docking screens
  ☆38Updated 2 months ago
• knu-lcbc / RetroTRAE
  Retrosynthetic prediction with Atom Environments
  ☆37Updated last year
• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆81Updated 3 years ago
• MorganCThomas / SMILES-RNN
  Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation
  ☆49Updated last week
• cieplinski-tobiasz / smina-docking-benchmark
  ☆70Updated 2 years ago
• rxn4chemistry / disconnection_aware_retrosynthesis
  ☆30Updated 2 years ago
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆40Updated last year
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆64Updated 2 weeks ago