Chem-Workflows
  • Exploration of the chemical space using RDKIT and cheminformatics
  • Brief introduction to Molecular Dynamics analysis with MDanalysis
  • Similarity analysis of compound databases
  • Exploring the chemical space by Principal Component Analysis (PCA) and clustering
  • Pose clustering of docking results
  • Building a Multi-Molecule Mol2 reader for RDKit V2
  • Ramachandran plot (gerdos/PyRAMA engine)
  • Retrieve Uniprot data using python
  • Molecular docking
  • Virtual Screening
Chem-Workflows
  • Tutorials
  • View page source

Tutorials

Exploration of the chemical space using RDKIT and cheminformatics
Brief introduction to Molecular Dynamics analysis with MDanalysis
Similarity analysis of compound databases
Exploring the chemical space by Principal Component Analysis (PCA) and clustering
Pose clustering of docking results

Mini-Tools

Building a Multi-Molecule Mol2 reader for RDKit V2
Ramachandran plot (gerdos/PyRAMA engine)
Retrieve Uniprot data using python

Jupyter Dock

Molecular docking
Virtual Screening

Forum

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