pKa Batch

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pKa Batch

This allows several molecules to be submitted for batch calculation.

The format for the pKa file is:

Oc1ccccc1 phenol

Nc1ccccc1 analine

Oc1cc(N)ccc1 3-amino-phenol

Nc1cc(C(=O)O)ccc1 meta amino benzoic acid

One line for each molecule. The first entry is the SMILES followed by a space and optionally a name or identifier.


The tabs are:

Select the type of calculation:

 Full speciation

 All microconstants involving the neutral

 Speciation amounts at one or more pH values


 Solubility as a function of pH

Select file to upload: here you select the file formatted as described above and submit it to the server.

Check batch status: here you can check the batch progress. You can actually leave at this point and return later to check progress. When the batch calculation is done you will see 'Batch finished'.

Retrieve Results: after the batch completes you can retrieve the file. This will get the raw results and process them to an Excel compatible file that is stored under your username.

Abort: if your batch hangs (e.g. a very bad SMILES), you can abort the batch job and retry.

View Results: here you can view, download and delete files.

Click here to watch a tutorial video.