DrrDom / rdkit-scripts

Related projects ⓘ

Alternatives and complementary repositories for rdkit-scripts

• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆53Updated 2 years ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆71Updated last year
• rdkit / UGM_2023
  Materials from the 2023 RDKit UGM
  ☆34Updated 10 months ago
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆64Updated last week
• czodrowskilab / VSFlow
  ☆85Updated last year
• PatWalters / TS
  Thompson Sampling
  ☆55Updated this week
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆37Updated last year
• PatWalters / workshop
  ☆62Updated 3 years ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆86Updated last year
• healx / lig3dlens
  ☆50Updated 4 months ago
• Gervasiolab / OpenBPMD
  ☆53Updated last year
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆61Updated last year
• forlilab / Ringtail
  Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
  ☆41Updated this week
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆50Updated last month
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆74Updated last year
• rdkit / UGM_2020
  Materials from the (virtual) 2020 RDKit UGM
  ☆52Updated 4 years ago
• mahendra-awale / medchem_moves
  ☆44Updated 4 years ago
• MolecularAI / Lib-INVENT
  ☆56Updated last year
• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆79Updated 3 years ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆66Updated 10 months ago
• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆46Updated last year
• greglandrum / rdkit-blog-fastpages
  ☆19Updated last year
• IanAWatson / Lilly-Medchem-Rules
  Implementation of Lilly Medchem Rules - J Med Chem 2012
  ☆84Updated last month
• molecularinformatics / roshambo
  ☆61Updated 2 months ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆69Updated last year
• protocaller / ProtoCaller
  Full automation of relative protein-ligand binding free energy calculations in GROMACS
  ☆43Updated 3 years ago
• Carlssonlab / conformalpredictor
  Machine learning accelerated docking screens
  ☆27Updated last month
• fhh2626 / BFEE2
  binding free energy estimator 2
  ☆108Updated last week
• MiaoLab20 / gamd-openmm
  Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…
  ☆70Updated 5 months ago
• HITS-MCM / MD-IFP
  MD trajectory analysis using protein-ligand Interaction Fingerprints
  ☆62Updated 9 months ago