apahl

Properties and Descriptors influenced by Tautomers

(non-exhaustive list)

(Thoughts resulting from previous discussions (6374, 6543))

(Please also have a look again at Roger's talk from last year's UGM (direct link to PDF))

Identity / Similarity

• InChIKey / SMILES (-> identity determination)

apahl

apahl

# ~/.config/starship.toml

format = """
$username\
${custom.screen}\
$hostname\
$shlvl\
$singularity\
$kubernetes\
$directory\

apahl

apahl

apahl

"""
nim_magic.py
Jupyter cell magic for your favorite programming language.

This is now also available as a proper repo:
https://github.com/apahl/nim_magic

All further changes will be tracked there.

Requirements: Nim (https://nim-lang.org), nimpy (`nimble install nimpy`, thanks to @yglukhov for this great library!)

apahl

apahl

apahl

import tables

type
  Element* {.pure.} = enum
    invalid    = (-1,  "Inv"),
    unknown    = (0, "*"),
    hydrogen   = (1, "H"),
    boron      = (5, "B"),
    carbon     = (6, "C"),
    nitrogen   = (7, "N"),

apahl

import tables

type MyObj = ref object
  a: int
  t: Table[int, int]  # where would this table be located?

when isMainModule:
  var obj = MyObj(a: 1, t: {1: 1, 2: 2}.toTable)
  echo obj.t