Alternatives and similar repositories for RDTool

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

• MolecularAI / Lib-INVENT-dataset
  ☆21Updated 2 years ago
• mahendra-awale / medchem_moves
  ☆47Updated 5 years ago
• grisoniFr / scaffold_hopping_whales
  Code to perform scaffold hopping and virtual screening using WHALES descriptors.
  ☆33Updated 4 years ago
• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆31Updated 6 months ago
• DIFACQUIM / ECIF
  Extended Connectivity Interaction Features
  ☆31Updated 4 years ago
• jacquesboitreaud / OptiMol
  Optimization of binding affinities in chemical space for drug discovery
  ☆35Updated 2 years ago
• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆52Updated 7 months ago
• RPirie96 / RGMolSA
  ☆35Updated last year
• deep-scaffold / deep_scaffold
  ☆25Updated 6 years ago
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆24Updated 2 years ago
• durrantlab / deepfrag
  DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…
  ☆28Updated 5 months ago
• yydiao1025 / MacFrag
  ☆28Updated 2 years ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆56Updated 3 years ago
• rdkit / UGM_2024
  13th RDKit UGM. 11-13 September in Zurich, Switzerland
  ☆27Updated last year
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆83Updated 11 months ago
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆45Updated 3 years ago
• Merck / matcher
  Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…
  ☆64Updated last year
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 5 years ago
• MolecularAI / DockStreamCommunity
  ☆27Updated 2 years ago
• MorganCThomas / SMILES-RNN
  Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation
  ☆65Updated last month
• knu-lcbc / RetroTRAE
  Retrosynthetic prediction with Atom Environments
  ☆38Updated 2 years ago
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆39Updated 2 years ago
• liutairan / eMolFrag
  eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.
  ☆50Updated 5 years ago
• otayfuroglu / deepQM
  ☆28Updated 7 months ago
• grisoniFr / whales_descriptors
  python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors
  ☆27Updated 4 years ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆77Updated 2 years ago
• protocaller / ProtoCaller
  Full automation of relative protein-ligand binding free energy calculations in GROMACS
  ☆46Updated 4 years ago
• silicos-it / qed
  The QED (Quantitative Estimation of Drug-likeness) molecular descriptor to use in combination with RDKit
  ☆14Updated 2 years ago
• PatWalters / sfi
  An implementation of the Solubility Forecast Index (SFI)
  ☆23Updated 2 months ago
• clinfo / SBMolGen
  ☆42Updated 3 years ago