User Guide

• 1. What is this?
• 2. Install the ChemoPy package
• 3. Read molecules
• 4. Download molecules from corresponding ID
• 5. Calculating molecular descriptors
  • 5.1. Calculating 2-D descriptors
    • 5.1.1. Molecular constitutional descriptors
    • 5.1.2. Topology descriptors
    • 5.1.3. Molecular connectivity indices
    • 5.1.4. Kappa shape descriptors
    • 5.1.5. Burden descriptors
    • 5.1.6. E-state indices
    • 5.1.7. Basak information indices
    • 5.1.8. Autocorrelation descriptors
    • 5.1.9. Molecular properties
    • 5.1.10. Charge descriptors
    • 5.1.11. MOE-type descriptors
    • 5.1.12. Using PyChem2d object
  • 5.2. Calculating 3-D descriptors
    • 5.2.1. Geometric descriptors
    • 5.2.2. CPSA descriptors
    • 5.2.3. RDF descriptors
    • 5.2.4. MoRSE descriptors
    • 5.2.5. WHIM descriptors
    • 5.2.6. Using PyChem3d object
  • 5.3. Molecular fingerprints and chemoinforamtics
    • 5.3.1. Daylight-type fingerprints
    • 5.3.2. MACCS keys and FP4 fingerprints
    • 5.3.3. E-state fingerprints
    • 5.3.4. Atom pairs and topological torsions
    • 5.3.5. Morgan fingerprints
    • 5.3.6. Using PyChem2d object
    • 5.3.7. fingerprint similarity
• 6. Calculating all descriptors
• Appendix: