is it possible to create a "Run" or "Start" option in the LIBMCS menu as button and text. Whenever the options are changed one has to reopen the sdf file.
Another helpful option would be to let LibMCS start in the current path, because I usually have different work directories with projects and I do not store my files under this "default" user
like home/user under LINUX or myDocuments under WIN.
Or is there an option I can set only for LibMCS to do that?
yes, LIBMCS in IJC in the chemistry section will be very helpful for comparing datasets in different ways.
But I like LibMCS as a standalone version, its a very powerful diversity set analyzer and the power is the GUI and the possibility to examine and play with the molecules and to see the different groups and to start some external calculations with mview (currently the double click is not possible?).
If I want a statistical analysis of molecules I use binary fingerprints with a selected set of substructures and thanks to PubChem this is now very easy to generate such a subset and thanks to the CDK it is very easy to generate diverse-diverse sets with the deterministic isomer generator and thanks to ChemAxon Reactor one create enumerate reaction libraries or one can use SmiLib to generate combinatorial libraries. Or I use any other chemical or biological property and generate myself a supervised or unsupervised model...
But again, the power is the graphical interface of LibMCS and the manifold options, like sorting in a table, checking the parents and childs - at the end the "human" has to understand the scaffold set of certain small molecule classes and has to built some new models, so its not not only automatically done by the computer.
And if the small problems are cleared there will be no real speed problem, people will use quad cores or dual quads so there will be speed improvements, like with a cheap pre-sorting and splitting of the dataset in the beginning.
ps: some old problems in my 0.5 version still exist in the table view, the sorting function only sorts if I press it serveral time up/down. Especially when sorting different properties.
many thanks for all those valueble comments you made. It was interesting and edifying to get some insight into the way how you work by combining tools from various vendors. It appears to me that perhaps a pipelining solution would be the most suitable for your needs. Or am I wrong?