I have been working on collecting several datasources into one excel file, some sd files, some csv files (converting any smiles to structures in the process).
Unfortunately it crashes after a certain size, I have currently ca 80k compounds on one sheet.
Trying to export, convert (e.g. to smiles to reduce memory strain or whatever) or calculating anything, sporadically also when copying/pasting columns or simply some cells makes Excel crash.
The issues started already at ca 30k compounds.
Using Version 14.10.600.1117 64bit on Win 7 64 bit, Office 2010, Java 8 latest update (64 bit).
I tested it on 32 bit environment with 59000 structures and no crash experienced.
Could you please open up the task manager and send us a screen shot about the memory consumption of Ms. Excel?
Here I attached my test result JCMass calculation for the 58856. row and molecule.
I think the export/filter is the area we have to improve in the future in addition to the fact that Excel COM API (programing interface ) itself is pretty slow.
We try to improve it in the future. However the visualization, calculations, copy is quite good at perfromance.
Excel isn't slow really, but "sluggish" in responding at times. Especially noticeable with copy/paste with JChem4Office installed within Office products, even if you just copy/paste text there is an obvious up to 1-2 seconds delay.
Back to the large dataset - I should mention that this happens after working "for a while", so in terms of reproducibility you would need to copy/paste structures to a new sheet, delete a sheet, add a new one, import, export, do a calculation or two.
I did as you suggested - took the problematic datasheet and converted all structures to smiles.
Started at 640k memory for excel, went up to 910k and was done after 2 minutes, no crash (of course.... so called demonstration effect). Processor usage 12% (4 cores + 4 virtual cores). I will export this to text and back to a new file just in case.
doesn't seem to need large files. After a while of working it just becomes unstable, and it isn't the memory (3-400 k only).
It has a tendency to crash (among other things) when using the paste option, hovering the mouse over the automatic context window that excel offers.
Please upgrade to the latest version: There have been several improvements released related to copy/paste in Excel. One of these was that
"The JChem for Office Paste action (from the JChem Ribbon or from the
context menu) will not automatically convert texts to structures
anymore. The "From text" option is still available to convert a text to
structure after paste."
If you cannot upgrade now, please try to switch off the redirection of Ctrl+C/Ctrl+V in Options > Event Handling.
Thanks. Upgraded now. So far, so good.
Also good to know about the options, wasn't obvious to me.