EmpiricalFormula returns error for operand - but not + #6143

samcphee · 2022-05-25T19:15:50Z

samcphee
May 25, 2022

Hi,

I am trying to take water away from the chemical formula of a peptide which is cyclized however it returns an error. Below is a simple example which returns the same error.

Is this a known issue or is there a workaround?

EmpiricalFormula(str("H2O1") + str("O1"))
>>>H2O2
EmpiricalFormula(str("H2O1") - str("O1"))
>>>TypeError: unsupported operand type(s) for -: 'str' and 'str'

jpfeuffer · 2022-05-25T19:24:46Z

jpfeuffer
May 25, 2022
Maintainer

Hi! This is indeed a known issue that was spotted a few weeks ago. #5914
It should be fixed in the current nightly wheels on GitHub and will come fixed in pyopenms 3.0 in the future.

1 reply

samcphee May 25, 2022
Author

Thanks!

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EmpiricalFormula returns error for operand - but not + #6143

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EmpiricalFormula returns error for operand - but not + #6143

samcphee May 25, 2022

Replies: 1 comment · 1 reply

jpfeuffer May 25, 2022 Maintainer

samcphee May 25, 2022 Author

samcphee
May 25, 2022

Replies: 1 comment 1 reply

jpfeuffer
May 25, 2022
Maintainer

samcphee May 25, 2022
Author