poloarol / peptide-descriptors

Structural and molecular descriptors for peptides

peptide-descriptors

Provides methods to handle PDB files, to obtain both molecular and strcutural descriptors for peptides.

Current Status

1. Determine is a peptide is cyclic or linear
2. Extract side chain angles: phi, psi and tau, theta
3. Count number of non-cannonicals vs cannonicals
4. For peptides containing only cannonical amino acids, it calculates:
   • Isoelectric Point at a given pH and pK scale
   • Boman Index at a given scale
   • Aliphatic Index at a given scale
   • Charge at a given pH and pK scale
   • Hydrophobicity at a given scale

Currently working on

1. Calculate the coulombic charge of peptide
2. Implementing DFT to calculate properties of non-cannonical amino acids