cheminformatics

MassSpecAPI

As yet this is untested.

Services for mass spectrometry.

Submitted by egonw on Wed, 11/05/2008 - 14:39
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Run OSCAR3 on a webpage.

As yet this is untested.

Extracts molecular structures from plain text by molecule name recognition.

Submitted by egonw on Tue, 11/04/2008 - 11:47
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Calculate Molecular Similarity.

As yet this is untested.

Calculates the Tanimoto similarity between molecules.

Submitted by egonw on Tue, 11/04/2008 - 10:55
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Calculate QSAR descriptors.

As yet this is untested.

Calculates QSAR descriptors, such as TPSA and XLogP.

Submitted by egonw on Tue, 11/04/2008 - 10:51
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Googles for InChI

As yet this is untested.

Searches Google for the input InChI and returns the found web pages.

Submitted by egonw on Tue, 11/04/2008 - 10:47
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