Cheminformtic library to work flawlessly with modified peptide structures
Aim: A text format to conveniently handle complicated modified peptide structures as standard formats like SMILES or Fasta sequence are either to simple or to complicated.
New format is a combination of:
Easily readable 1aa code like : KYLDERAAQDFVQW
3aa code that allows to handle non-standard amino acids: Ala-Aib-Gly-Lys
Common chemical names to define typical chemical substitution of amino acids, like: Thr(tBu), Ser(tBu), Phe(4-Cl)
SMILES codes to describe unspecified modifications: KYLDCRAAQDFVQW<[5*]CCCC(N)=O>
out.smi <- modification SMILES
Add handling of more external modifications, e.g. staples (like ornithine), linkers (like PEG2), anchors (like C‐18 fatty di‐acid chain). Add decomposing of peptide modification where it is compounded, e.g. peptide stapled with ornithine which is linked through PEG2 to C-18 fatty di-acid chain.
Naming more atoms in residues SMARTS.
Add more fixtures.
to generate documentation
cd docs
make html
documentation in HTML format will be available in docs/build/html/index.html