All Questions
Tagged with cheminformatics computational-biochemistry
5 questions
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How to convert amino acid sequence to SMILES format
I have an amino acids string "MKGK" and I would like to convert it into SMILES format.
I tried two approaches.
First with PepSMI which gives me:
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-1
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general cheminformatics references
Can anyone explain what is cheminformatics and how does it help in the future?
I need to write an article that should be understandable for 14-20 yr age group. Please help with references, I don't ...
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Do you know any virtual screening libraries with small, soluble compounds?
I had a quick question on virtual libraries. I'm hoping to perform a virtual screen using a library that contains very small, soluble compounds - think glycerol and smaller (<100MW). As far as I ...
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Question about Using MDAPackmol (packmol in python)
I would like to use the python wrapper for packmol (MDAPackmol) for my research. In order to do so, I have tried to work with the example code and pdb files provided on GitHub so I can gain an ...
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How do I convert an Excel file (.xlsx) to an .smi file format?
How do I convert an Excel file(.xlsx) to .smi file format?
The original file I have is an excel file containing over 27,000 ligands. I am going to using the Padel Descriptor software to calculate the ...
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