I was wondering if it is possible to query a JChem database (in our case MySQL on a server) using a column containing values to use as the query. A common example would be to retrieve data into excel (possibly including the structure) where the supplied excel column is a list of IDs (like a list of actives), matched to a field in the database.
Search the database where excel column 1 = "MOLID" importing MWT, LOGP, PSA, SMILES for matches.
Is it true that "import from database" is only able to perform structure-based queries with optional additional modifiers? eg query the database for a given substructure where the mol weight <300
Is there a way to make JChem for Excel do what I want using a formula or VBA? Frequently we only know the ID from screening and want to get the other information from JChem - like the structure and properties. At the moment the only option is to make long "or" chained query in the IJC query builder.
not yet, but sounds good. We plan a lot of improvements in the database import area.
Unfortunately we even have a known issue with MySQL, we do not support query criterias yet (only structure). To be honest we did not have time to finish this feature yet (to assemble the additional query for MySQL), but it will come in 1.1.3.
Well, the feature you requested would solve the original problem, but we will also provide an API interface for database search, which will be accessible from VBA. Some functions are already there, but we will provide samples and documentation for 1.1.3.
I recently started using Mysql as database. I have used the import from mysql but importing multipy references is still time consuming. Basically I was just wondering if there is an easier way to import a list, directly, yet?
Could you pelase specify more what would you like to see?
What is the issue you faced when importing from MySQL?
I appologize for being so brief. I would like to select a list of reference numbers in excel and then be able to go and import the structures or other columns from the mysql database. I did not see a method for that. Or at least be able to copy a list from excel and paste it into the import window to import that list. Is this possible? Like I said I am new to using the import from database.