Calculations in IJC

Hi ChenAxon support

I am using InstantJChem to handle large combinatorial libraries and I'm interested in simple over-all calculations on Mw, TPSA etc. How can I calculate mean, average, etc. on a large dataset (+2mio structures)? Export to Excel is not possible or very impractical. Is it possible to make a form view that calculates these macroscopic numbers? Cheers, Lars

Hi Lars,

Chemistry calculations can be done by Chemical Terms Fields - https://www.chemaxon.com/instantjchem/ijc_latest/docs/user/help/htmlfiles/editing_database/fields_chem_terms.html. But for most calculations you need to own Calculator plugins license. I think this is not needed for simple Mw calculation, please try it out yourself.
Also please refer to About Chemical Calculations and Predictions help page. 

I don't know exacly from which dataset you would like to calculate mean or average. For some calculations, Calculated fields can be used. This is particularly useful for calculating average/sum on child-fields if you have 1:N relationship.

Or there is Math Computation Actions Example plugin (more in dev docs) which can be installed in Tools->Plugins. It computes avarege or sum of currently selected fields.

Filip

fzimandl wrote:

Hi Lars, Chemistry calculations can be done by Chemical Terms Fields - https://www.chemaxon.com/instantjchem/ijc_latest/docs/user/help/htmlfiles/editing_database/fields_chem_terms.html. But for most calculations you need to own Calculator plugins license. I think this is not needed for simple Mw calculation, please try it out yourself. Also please refer to About Chemical Calculations and Predictions help page.  I don't know exacly from which dataset you would like to calculate mean or average. For some calculations, Calculated fields can be used. This is particularly useful for calculating average/sum on child-fields if you have 1:N relationship. Or there is Math Computation Actions Example plugin (more in dev docs) which can be installed in Tools->Plugins. It computes avarege or sum of currently selected fields. Filip

Hi Filip

Thanks for the quick response. I do have the license required to calculate the Chemical Terms that I need. It was a simple matter of calculating average within IJC - The Math plugin did the job. Hardest part was to find where it was added in the menu - maybe not the first choice to look in the Help menu?

An idea may be to add a new item in the form view design (analogous to charts, tables, etc.) that computes statistical values for the selected records or the whole set?

Cheers

Lars

Hi Lars,

thanks for your feedback. I admin that the help menu was not probably the best choice to place the plugin functionality item.

About placing new statistical widgets to form. It's an interesting idea, it would certainly need some extra development. I will make a note for evaluation of possible enhancements.

Cheers,
Filip