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molconvert and charges
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Christoph

Joined: 02 Dec 2015
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Link to postPosted: Fri Nov 04, 2016 7:05 amPost subject: molconvert and charges Reply with quote

Hello,

if I convert a structure from SMILES with molconvert to a 3D format such as mol2, pdb... does molconvert also compute the partial charges automatically? If yes, which method does it use, and does it use the charge plugin?

Thank you,

Jadzia

Daniel
ChemAxon personnel
Joined: 22 Jan 2012
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Link to postPosted: Wed Nov 09, 2016 4:50 pmPost subject: Reply with quote

Hi, 

Yes, molconvert automatically calculates the partial charges when converting to those mentioned formats, e.g. mol2. The applied method of calculation is the same as in the Charge Plugin, which is Gasteiger's partial charge calculation algorithm.

You can find detailed description of this here: 

https://docs.chemaxon.com/display/docs/Calculation+of+partial+charge+distribution

I hope this helps. 

Daniel

Christoph

Joined: 02 Dec 2015
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Link to postPosted: Thu Nov 10, 2016 10:06 amPost subject: Reply with quote

Dear Daniel,

thank you very much for your answer.

I tried it. It works with the mol2 format. But with the pdb format it doesn't add the partial charges. But pdb is also able to store partial charges. Is there a way to enable the partial charges for the pdb format?

Best wishes,

Jadzia

Daniel
ChemAxon personnel
Joined: 22 Jan 2012
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Link to postPosted: Thu Nov 10, 2016 3:20 pmPost subject: Reply with quote

Hi, 

No, unfortunately molconvert is not able to generate pdb files with partial charges at the moment. You can only use the mol2 file format for that. 

Best regards, 

Daniel

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