search

epam / Indigo

Universal cheminformatics toolkit, utilities and database search tools
http://lifescience.opensource.epam.com
Apache License 2.0
295 stars 100 forks source link

How to get molecule from Inchikey #1831

Closed Surajpatil07 closed 5 months ago

Surajpatil07 commented 5 months ago

Background How to get molecule from Inchikey. Currently we have the option to get the molecule from "SMILES" using indigo.loadmolecule(smilestring). Similarly, do we have any function to get the molecule from InchIKey.

Solution A clear and concise description of what you want to happen.

Alternatives A clear and concise description of any alternative solutions or features you've considered.

Additional context Add any other context or screenshots about the feature request here.

even1024 commented 5 months ago

SMILES contains a structural description of the molecule, whereas InChIKey does not. It's like a hash code for the molecule, and you can only use the InChIKey to search for the molecule in the database.

Surajpatil07 commented 5 months ago

Thanks for the clarification. Is there any way to get the SMIILES from the Inchikey so that I can print the molecular structure.

On Sat, 16 Mar 2024 at 4:55 PM, even1024 @.***> wrote:

SMILES contains a structural description of the molecule, whereas InChIKey does not. It's like a hash code for the molecule, and you can only use the InChIKey to search for the molecule in the database.

— Reply to this email directly, view it on GitHub https://github.com/epam/Indigo/issues/1831#issuecomment-2001955586, or unsubscribe https://github.com/notifications/unsubscribe-auth/ANU42WWY7VY4YSIXK5FM2BDYYQT2XAVCNFSM6AAAAABEZAB37WVHI2DSMVQWIX3LMV43OSLTON2WKQ3PNVWWK3TUHMZDAMBRHE2TKNJYGY . You are receiving this because you authored the thread.Message ID: @.***>

even1024 commented 5 months ago

I already wrote that InchiKey just doesn't have an information about the molecule atoms and structure so there is no way to extract if from there. Did you notice that InchiKey has a fixed size (27 characters) but SMILES can be as complex as desired? For instance you can calculate a fixed size hash code of any string, but you can't restore that string from the hash code. It's a one way encoding.

Surajpatil07 commented 5 months ago

Thanks for the clarification!

On Sat, 16 Mar 2024 at 7:28 PM, even1024 @.***> wrote:

I already mention that InchiKey just doesn't have an information about the molecule atoms and structure so there is no way to extract if from there. Did you notice that InchiKey has a fixed size (27 characters) but SMILES can be as complex as desired? For instance you can calculate a fixed size hash code of any string, but you can't restore that string from the hash code.

— Reply to this email directly, view it on GitHub https://github.com/epam/Indigo/issues/1831#issuecomment-2001995121, or unsubscribe https://github.com/notifications/unsubscribe-auth/ANU42WRAUAXOOID4R52VBBLYYRFW7AVCNFSM6AAAAABEZAB37WVHI2DSMVQWIX3LMV43OSLTON2WKQ3PNVWWK3TUHMZDAMBRHE4TKMJSGE . You are receiving this because you authored the thread.Message ID: @.***>