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kopiersperre

Member

Registered: 2011-03-22

Posts: 48

Chemical formula processing in command-line

I would like to transform chemical formulas to wiki-syntaxed ones.
For example C8H10N4O2 to C₈H₁₀N₄O₂

Is this possible with awk or any other cli tool?

a821

Member

Registered: 2012-10-31

Posts: 383

Re: Chemical formula processing in command-line

Something like this?

one formula per line in a file

$ cat test.txt
C10HN23O2
C10H30N23O2P2S
C10HN23O2PS2

then

$ < test.txt perl -anle 's#(\d+)#<sub>$1</sub>#g ; print'
C<sub>10</sub>HN<sub>23</sub>O<sub>2</sub>
C<sub>10</sub>H<sub>30</sub>N<sub>23</sub>O<sub>2</sub>P<sub>2</sub>S
C<sub>10</sub>HN<sub>23</sub>O<sub>2</sub>PS<sub>2</sub>

kopiersperre

Member

Registered: 2011-03-22

Posts: 48

Re: Chemical formula processing in command-line

Exactly, thanks a lot.