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Axel Pahl apahl

  • MPI of Molecular Physiology (Dortmund)
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apahl / tautomers.md
Created September 18, 2023 09:54
Properties and Descriptors influenced by Tautomers

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)
# ~/.config/starship.toml
format = """
$username\
${custom.screen}\
$hostname\
$shlvl\
$singularity\
$kubernetes\
$directory\
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apahl / ecfc_stereo.ipynb
Last active February 12, 2021 13:18
Can RDKit's ECFC4 fingerprint distinguish between stereoisomers? TL;DR: no.
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apahl / iterrows.ipynb
Last active September 14, 2020 11:28
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apahl / test.nim
Created September 25, 2018 09:13
Do I have to implement a hash for my enum?
import tables
type
Element* {.pure.} = enum
invalid = (-1, "Inv"),
unknown = (0, "*"),
hydrogen = (1, "H"),
boron = (5, "B"),
carbon = (6, "C"),
nitrogen = (7, "N"),
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apahl / test.nim
Created September 24, 2018 08:25
where would the Table (not TableRef) inside a `ref object` be located? Stack or heap?
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
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apahl / gist:631d13002e633372cffb3fbf48cd8385
Last active September 21, 2018 16:02
go module question
Module structure:
~/dev/go/collect
$ tree
.
├── go.mod
├── go.sum
├── LICENSE.txt
├── maps
│   ├── maps_gen.go
│   ├── maps.go