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3 votes

How to convert amino acid sequence to SMILES format

SMILES are meant for machines, but reading up on the format is very handy and one totally can read and write them —I do it often and could not recommend it enough. You can have SMILES written ...
Matteo Ferla's user avatar
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3 votes

general cheminformatics references

The definition of cheminformatics has been covered in Difference between bioinformatics and cheminformatics For a reference, simply citing Essentials of Computational Chemistry by C. Cramer will do ...
Matteo Ferla's user avatar
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2 votes
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Complete List of IUPAC Chemical Naming Conventions for Formal and Trivial Names?

IUPAC Reports The International Union of Pure and Applied Chemistry (IUPAC) produces recommendations on nomenclature for chemical compounds. They produce complete reports, and brief guides. However, ...
gilleain's user avatar
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1 vote

Difference between bioinformatics and cheminformatics

There are four terms to consider, all are computational cheminformatics — Big data to explore relationship between small molecules (e.g. enumeration and machine learning stuff) computational ...
Matteo Ferla's user avatar
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1 vote

Do you know any virtual screening libraries with small, soluble compounds?

ZINC20 is a free database of commercially-available compounds for virtual screening. It contains 1.3M compounds with molecular weight less than 200. https://zinc20.docking.org/ Cartblanche22 is an ...
SuleymanSelim's user avatar
1 vote

Do you know any virtual screening libraries with small, soluble compounds?

Lipinski and logP Most datasets will be filtered by the Lipinski rule, plus in the some cases, such as Enamine Real whether they can be bought. One criterion in the Lipinski rule filter is the logP, ...
Matteo Ferla's user avatar
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1 vote

How do I convert an Excel file (.xlsx) to an .smi file format?

So a smi file is simply a text file formatted SMILES tab name newline. Therefore what you need to do is save for safety make a ...
Matteo Ferla's user avatar
  • 4,244

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