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
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