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Chemistry Wolfram Language Symbolic Computations

Searching with StringCases in ChemicalData

Posted 10 years ago

Hello, I am trying to find certain chemical compounds in Chemical Data who contain certain substrings. I have found a solution but I am not very satisfied with. Is there a better one ? See attach. Thank you for your time, Chiel Geeraert Attachments:

POSTED BY: Chiel Geeraert

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Posted 10 years ago

You have given a perfectly good solution. I don't see how it can be significantly improved.

POSTED BY: S M Blinder

Posted 10 years ago

I am not sure what version of Mathematica are you using. I am using latest 10.1 version. It returns `ChemicalData` as list of so called `Entity` (orange things below). chedat = ChemicalData[]; chedat[[;; 5]] This is why below I use `CommonName`. Besides that, using pattern `___` or `BlankNullSequence` instead of `__` or `BlankSequence` will also give you the "border" cases when hydrogen has no characters on the right or / and left. Flatten[StringCases[CommonName[chedat], __ ~~ "hydro" ~~ __ ]] // Length `4274` Flatten[StringCases[CommonName[chedat], ___ ~~ "hydro" ~~ ___ ]] // Length `4374`

POSTED BY: Vitaliy Kaurov

Posted 10 years ago

Thank you both. I was not very clear why I was not satisfied with my own solution . In my solution I had al those empty "{}". But as you showed in your solution with a simple 'Flatten" command I got rid of them. Something I overlooked completely. Best regards Chiel Geeraert

POSTED BY: Chiel Geeraert

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