Questions tagged [cheminformatics]

Cheminformatics is the computational analysis and enumeration of small molecules

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Drug indication data for only cancer phenotype from Chembl

I am interested in getting the drug indication data for all drugs in the database using sqlite. I used following step to get this ...
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How to generate chemical picture from SMILES code with OPEN Babel?

I would like to generate a chemical picture of some nucleosides from their SMILES code. I found this fancy generator on the internet. The layout is of course based on OpenBabel. I would like to know ...
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Complete List of IUPAC Chemical Naming Conventions for Formal and Trivial Names?

Two-parted question: Where is a cheatsheet or complete list of the "formal" IUPAC naming conventions? Where is a cheatsheet or complete list of the "trivial" or "informal&...
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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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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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Difference between bioinformatics and cheminformatics [closed]

Anyone can answer, and should be in simple way
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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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