Provides methods to handle PDB files, to obtain both molecular and strcutural descriptors for peptides.
- Determine is a peptide is cyclic or linear
- Extract side chain angles: phi, psi and tau, theta
- Count number of non-cannonicals vs cannonicals
- 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
- Calculate the coulombic charge of peptide
- Implementing DFT to calculate properties of non-cannonical amino acids