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.with ⣹....cunt....I...
...I. #code ⡗.....with...my..
...I. ⡗.....with...my..
.cunt mw is bc with molecular weights, ⠇...kill...with..
.cunt written as awk filter for chemical ⠇...kill...with..
.my.. formulas interfacing standard console ⣄......kill...wit
h...m calculator bc. ⠘⢦⡀......kill...w
h...m ⠘⢦⡀......kill...w
..wit Simple task, zero dependencies. ...⠙⢆......I...ki
..wit ...⠙⢆......I...ki
ll... Inspired by Eni Generalic javascript ....⠈⢳⡀...cunt...
..cun calculator ( [1] ). .......⠈⢧⡀...kill
..cun .......⠈⢧⡀...kill
unt.. See pool/srv tarball for script. .⠈⢷⡀......⠳⡄...il
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NAME
mw -- bc with molecular weights
SYNOPSIS
mw [-s SHORTCUTS] [ FORMULA ] *
OVERVIEW
mw is chemical calculator, processing molecular weights of
linear chemical formulas on top of standart unix console cal‐
culator bc.
OPTIONS
-s SHORTCUTS
shortcuts filename
-w write session file
-f FILE
session filename (default is "session")
DESCRIPTION
Usage examples:
$ echo NaCl | mw
$ mw NaCl H2O
$ rlwrap mw
Features:
· custom constant shortcuts (Me -> CH3)
· default peptide shortcuts (Ala-Phe-Cys)
· translated to bc expression (which means precise calcula‐
tion and bc functions like log/ln and so on)
· written as filter program (interactive usage as well as
batch processing)
Molecule format (something like):
Compound = N Molecule [ "*" N Molecule ] *
Molecule = Group + [ - | = | # ] Group + | Group +
Group = Block + | "(" Group + ")" [ N ]
Block = Atom [ N ]
Which means mw will parse something like
KCl*MgCl2*6H2O
as well as
KCl+MgCl2+6H2O
NOTE: because mw is strange mix of pipes, one cannot simply
redirect output to write session and should use session
flags.
· when amino acid shortcut encountered (Ala, Lys, etc.),
compound is calculated as peptide - for each attached
amino acid one water molecule substracted
· amino acids with counters are allowed, e.g. Val3
· cysteine with sulfide bridge is denoted as "Cyz"
Shortcuts file "shortcuts" is first searched in current work,
then in $HOME/.config/mw/shortcuts .
Shortcuts file format:
· lines started with # are comments
· first field is shortcut name consisting of letters with
first capital
· second field is shortcut expression
· fields are separated with whitespace
· other fields are ignored
Example:
Tbu (CH3)3C t-butyl
Ipa (CH3)2CHOH iso-propyl alcohol
Shortcuts are expanded recursively.
SETUP
Example lines in ~/.profile :
export RLWRAP_HOME="${HOME}/.config/rlwrap"
alias mw="rlwrap mw"
BUGS
mw uses mawk (which is default awk for Debian and Ubuntu) for
line buffered output. Switch to other awks manually.
IMPORTANT:
shortcuts are generally source of errors; remember
that shortcuts are fixed, e.g. Ph (C6H5) in phenol
cannot be equal to Ph (C6H4) in hydroquinone; for
really large shortcuts you can always use something
like "HOPhOH - H"
NOTE: remember, that e.g. "PhAla - H" but not "PhAla-H" is
desired to correct shortcuts; further: within molecule
dash "-" is recognized as single bond, so "PhAla-1"
instead of "PhAla - 1" will produce error
IMPORTANT:
shortcuts have higher priority than elements, e.g. Ac
for CH3CO
Custom amino acid shortcuts are not recognized (you can
always use "- H2O" trick).
Since shortcuts are expanded recursively, crossreference may
lead to dead hang.
...my......⢀⡏...⡾..........................................⣾.......⣽...
.cunt......⢰⠇...⢿.........................................⢀⡏.......⡾...
Links:
(HTM) [1] http://www.periodni.com/
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..kill...with...m...⢀⠏....⣠⠔⠋⠁..............⠉⠓⣦⠞⠉..⠈⠉⠓⢤⡀...my...cunt...
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