todo.org

Correct command line flags

Input

1. one file for one compound

API

1. front end read vector of string
2. back end receive vector of string

Kernel

1. [ ] check implementation of features
   1. [ ] scoring function for binding

Data analysis

1. Clustering
2. Dump trajectories to plain text csv format

magic number: geauxdock: “a4a6b25c” magic number: geauxdock_inputstringtag: “a7ae9a29” magic number: geauxdock_inputstring: “1cdd253c”

str=geauxdock echo $str | openssl dgst -sha1 str=geauxdock_inputstring echo $str | openssl dgst -sha1 str=geauxdock_inputstringtag echo $str | openssl dgst -sha1

#python shell: import hashlib m = hashlib.sha1() str = “geauxdock”; m.update(str); m.hexdigest() # ‘114a945d61650c87ee2c1568703028edaf86c007’