dkoes / rdkit-scripts

Related projects ⓘ

Alternatives and complementary repositories for rdkit-scripts

• czodrowskilab / Machine-learning-meets-pKa
  ☆71Updated last year
• DrrDom / rdkit-scripts
  rdkit scripts making life easier
  ☆59Updated 2 weeks ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆86Updated last year
• PatWalters / TS
  Thompson Sampling
  ☆52Updated last month
• mahendra-awale / medchem_moves
  ☆44Updated 4 years ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆37Updated last year
• rdkit / UGM_2020
  Materials from the (virtual) 2020 RDKit UGM
  ☆51Updated 4 years ago
• mayrf / pkasolver
  toolkit for prediction pKa values of small molecules via graph convolutional networks
  ☆49Updated last year
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆69Updated last year
• rdkit / UGM_2023
  Materials from the 2023 RDKit UGM
  ☆34Updated 9 months ago
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆64Updated 2 weeks ago
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆47Updated last month
• PatWalters / workshop
  ☆62Updated 3 years ago
• IanAWatson / Lilly-Medchem-Rules
  Implementation of Lilly Medchem Rules - J Med Chem 2012
  ☆83Updated last month
• czodrowskilab / VSFlow
  ☆84Updated last year
• MolecularAI / DockStream
  DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
  ☆108Updated last year
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆118Updated 3 weeks ago
• knu-lcbc / RetroTRAE
  Retrosynthetic prediction with Atom Environments
  ☆37Updated last year
• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆32Updated 3 weeks ago
• rdkit / UGM_2022
  Materials from the 2022 UGM
  ☆43Updated 2 years ago
• dkoes / qsar-tools
  Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data
  ☆56Updated 2 years ago
• PatWalters / practical_cheminformatics_posts
  Practical Cheminformatics Blog Posts
  ☆52Updated 2 weeks ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆52Updated 2 years ago
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆74Updated last year
• RPirie96 / RGMolSA
  ☆33Updated 8 months ago
• liutairan / eMolFrag
  eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.
  ☆48Updated 4 years ago
• MolecularAI / Lib-INVENT
  ☆55Updated last year
• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆79Updated 3 years ago
• tdudgeon / simple-simulate-complex
  Simple protein-ligand complex simulation with OpenMM
  ☆73Updated last year
• cosconatilab / PyRMD
  AI-powered Virtual Screening
  ☆81Updated last year
• durrantlab / autogrow4
  AutoGrow4 is an open-source program for semi-automated computer-aided drug discovery. It uses a genetic algorithm to evolve predicted lig…
  ☆32Updated this week