Alternatives and similar repositories for opencadd

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

• reymond-group / map4
  The MinHashed Atom Pair fingerprint of radius 2
  ☆118Updated 2 years ago
• PatWalters / chem_tutorial
  ☆91Updated 3 years ago
• getcontacts / getcontacts
  Library for computing dynamic non-covalent contact networks in proteins throughout MD Simulation
  ☆134Updated 2 years ago
• joofio / py4chemoinformatics
  Python for chemoinformatics
  ☆113Updated 4 years ago
• czodrowskilab / VSFlow
  ☆100Updated 10 months ago
• MobleyLab / drug-computing
  Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by…
  ☆161Updated 9 months ago
• Aouidate / Chemoinformatics-tutos
  Compilation of chemoinformatics and machine learning techniques
  ☆61Updated 5 months ago
• DrrDom / pmapper
  3D pharmacophore signatures and fingerprints
  ☆111Updated 7 months ago
• PDBeurope / arpeggio
  Calculation of interatomic interactions in molecular structures
  ☆115Updated last year
• IanAWatson / Lilly-Medchem-Rules
  Implementation of Lilly Medchem Rules - J Med Chem 2012
  ☆95Updated 2 months ago
• kmansouri / OPERA
  Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy as…
  ☆113Updated 5 months ago
• MolecularAI / DockStream
  DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
  ☆127Updated 2 years ago
• paiardin / DockingPie
  A Consensus Docking Plugin for PyMOL
  ☆79Updated last year
• whitead / molcloud
  Make a bunch of molecules
  ☆97Updated last year
• wlsong / PyLipID
  A python toolkit for analysing membrane protein-lipid interactions.
  ☆68Updated 2 months ago
• drorlab / pensa
  PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.
  ☆146Updated 10 months ago
• michellab / BioSimSpace
  Code and resources for the EPSRC BioSimSpace project.
  ☆78Updated 3 months ago
• Acellera / moleculekit
  MoleculeKit: Your favorite molecule manipulation kit
  ☆230Updated 2 weeks ago
• RashmiKumari / g_mmpbsa
  MM-PBSA method for GROMACS. For full description, please visit homepage:
  ☆68Updated 6 months ago
• tubiana / protocolGromacs
  Automatic gromacs protocol from preparation to production with ligand parametrization through
  ☆77Updated 8 months ago
• Electrostatics / apbs
  Software for biomolecular electrostatics and solvation calculations
  ☆120Updated last year
• dptech-corp / Uni-GBSA
  An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…
  ☆123Updated last year
• pritampanda15 / PandaMap
  Ligand-Protein Interaction Mapping
  ☆69Updated 7 months ago
• openkinome / kinoml
  Structure-informed machine learning for kinase modeling
  ☆59Updated this week
• AstexUK / ESP_DNN
  A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces
  ☆94Updated 2 years ago
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆67Updated last month
• MooersLab / pymolshortcuts
  The repository pymolschortucts contains the a collection of shortcuts that are loaded on startup of PyMOL. These shortcuts enable websear…
  ☆85Updated 3 months ago
• maccallumlab / meld
  Modeling with limited data
  ☆59Updated 2 weeks ago
• ifyoungnet / ADMETlab
  A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.
  ☆75Updated last year
• matteoferla / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆202Updated 11 months ago