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Calculating Fingerprints

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Calculating Fingerprints

Mehmet Aziz YIRIK

Dear All,

 

Thanks to Andrew for his response to my previous question but I need to specify that  I would like to calculate fingerprints of a list of SMILES via using Python not command prompt. At that point, please inform me about how to use open babel functions in a Python script.

 

Best,

Aziz

 

Windows 10 için Posta ile gönderildi

 


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Re: Calculating Fingerprints

Pascal Muller-3
Hi,

 

Thanks to Andrew for his response to my previous question but I need to specify that  I would like to calculate fingerprints of a list of SMILES via using Python not command prompt. At that point, please inform me about how to use open babel functions in a Python script.


Just asking google "openbabel pybel fingerprint" suggest:
or

I'm pretty sure you could easily find other very good examples on some useful cheminfo-blogs:

Regards,
Pascal



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