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QuantSysBio / inSPIRE

in silico Spectral Predictor Informed REscoring
GNU General Public License v2.0
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non-standard amino acids #16

Closed hroetsc closed 1 year ago

hroetsc commented 1 year ago

Hi, I noticed that inSPIRE crashed when there is by accident a non-standard amino acid like X in a sequence. Could inSPIRE filter out these sequences and perhaps print a warning? Thanks!

jamc1996 commented 1 year ago

Hi Hanna,

Thanks for spotting this. The PR just merged should address the issue but is not yet available on pip. To install it please run the following steps.

Uninstall your existing installation:

pip uninstall inspirems

Clone the GitHub repo:

git clone https://github.com/QuantSysBio/inSPIRE.git

Change directory into inSPIRE:

cd inSPIRE

Install the cloned repo:

python setup.py develop

Thanks again and let me know if there are still any issues.

Best, John.

jamc1996 commented 1 year ago

Hi Hanna,

I'm closing this issue as the version containing the fix (inSPIRE 1.5) is now published on pip meaning it can now be installled via the standard:

pip install inspirems==1.5

This does not impact you if you successfully installed inSPIRE manually via the instructions above.

Thank you for your help improving inSPIRE. We hope to hear from you again!

Best wishes, John.