Remove salts and solvents (version problems)

Hello,

I was using the Standardizer version 5.2.6 to remove salts and solvents using the Transform command like this:

<Transformation ID="Remove Water Transform" Structure="[H:1][O:2][H:3]&gt;&gt; |(-23.76,6.6,;-22.43,5.83,;-21.09,6.6,)|" Exact="true"/>

Now I updated to 5.3.2 and there are many Match Options (before was only the checkbox exact match). I tried all kinds of options anc combinations to convert my .xml file to the latest version (e.g. match type full fragment), however standardizer removes any kind to structure that fit, meaning instead of removing water and methanol, as well hydroxy and methoxy groups are removed. 

May be I am just too stupid... or is it a bug?

Thanks for help,

Martin 

This seems a bug, thank you for pointing that out. I suppose, adding so many match options was probably not a good idea, so we will simplify this page to keep the few relevant options only.

The bug will be fixed in JChem 5.3.4.

Match type: "Full Fragment" option should be used for solvent removal. It will work in JChem 5.3.4.

 

Note: old Standardizer configuration files containing

 Exact="true"

option still work with Standardizer command line application, and via Standardizer API. Only Standardizer GUI application, and the Standardizer config builder is affected by this bug.

In JChem 5.4 we will simplify the Match Options page to keep the few relevant options only.

Sorry for the inconvenience.

Zsolt