README.md

peptoid_24summer

test

This is a repo for summer peptoid small project for Peptoid Conference.

All the peptoid are prepared by prep-tools.

data/

save all the df, csv file generated

peptoid/

all the Solution NMR pepetoids construct for MDS

residues/

include all the mol2 files of residues in Peptoid Data Bank

test-output/

for testing

peptoiddatabank.ipynb

Code for extracted data from Peptoid Data Bank, and create useful dataframes

build_residue_from_SMILE.ipynb

Code for the 3D .mol2 file from smile string in Peptoid Data Bank

topo_from_tleap.ipynb