7.0.1 Feature List


11 Jan 2002

ChemFinder 7.0.1 is a bug-fix release following 7.0, with a small list of changes.  Most are minor, but one is not: the new "relative tetrahedral stereochemistry" feature developed for Array Biopharma.  This feature involved some change in the user interface, some upheaval in the substructure search engine, and a small modification to ChemDraw.


Changes in 7.0.1

  1. CSBR-27090: Relative Tetrahedral Stereochemistry ("RTS").  The attached document describes this feature in detail. Testing suggestions:  create the small database described --- draw structures in ChemDraw, verify it works as described --- then reproduce the grid of search results.  Also dump the database to SDFile and reload it, make sure the relative bonds survive intact.
  2. CSBR-27097: Scaling of ChemDraw structures.  With this fix, you can scale ChemDraw-style structures the same way you always could for ChemFinder-style ones.  Choose an option in Preferences > Display > Structure Scaling:  Fit to Box makes the structure as large as possible within the form box, leaving a small margin on all sides.  Uniform Bond Length scales so that bond lengths are the same from one structure to the next, where 100% gets you a bond around half an inch on the display screen (see picture below).  Note that the structure is never allowed to extend beyond the bounds of the form box; if the current choice causes the structure to be too large, the choice is disregarded and the structure is scaled to fill the box.

    Testing suggestions: see that structures scale the same way in both CD and CF styles.  Try printing.  Note that scaling does not apply in table view.  


    Scaling of ChemDraw-style pictures

     
  3. CSBR-26956: R-group table does not show up for some queries.  The problem was that the R-group generator was getting errors when processing some queries and the user was not being informed.  Now there is an alert: "Sorry R-Group Analysis failed."  To test, try a search in Excel with a query having two bonds to a variable atom, being sure to check the Show RGA box on the Filter Table dialog.  The generator cannot handle multi-coordinate variable atoms (A, R, X), so it should now complain if you try one.
  4. CSBR-26896: Can’t setup portal database from ChemACX CD.  The problem was that the local (portal) db was getting set up correctly, but the attached table was being opened for read-only, which led to the alert "the database engine could not lock table ‘tmp_table’...".  We removed this read-only condition and the problem went away.  At the same time, we added a few lines of code to remember the search filter prior to setting up the portal, and restoring it afterwards, so that any hitlist in effect is not destroyed by the operation.

    For more info about portal databases, see the CFW5 doc about Attach Table.

    Testing: open a read-only database such as ChemACX, do a search which gets a small hitlist, then sort the list by formula or molweight.  When the operation is complete, you should be looking at the same hitlist, now sorted.
  5. CSBR-24228: Fix crash caused by zero-length bonds in CDX, which prevented many Merck files from loading.  To test: see bug report to find associated files, then use Import Structures to load a handful of them.  Some which used to crash now show up with an extraneous methane molecule alongside the main structure (for example, 2431386.CDX).
  6. CSBR-27005: Create a framed databox on second tab and only frame shows up.  (Note: this duplicates deferred bug CSBR-25231).  The problem was that the box visibility flag was being checked before being set.  To test:  on an empty form, create a tab, activate it, then draw a framed box.
  7. CSBR-26723: Saving form with static structure box does not save mol.  The problem was that structure display in a form box was tied to the associated database field.  Now, if there is no field (as in a static box), display is done a different way.  To test: create a box, set its type to Structure but do not connect it to a database field; paste a structure into the box, then save the form.  On reopening the form, the structure should be there.
  8. CSBR-26731: COMBI: experiment products sheet not correct --- extra, spurious “products” were created when a substrate contained deuterium. To test: follow recipe in bug report.
  9. CSBR-26630: ChemFinder can’t open file by double-clicking.  Fixed by Julie's diligence and detective work.  The problem was that a check at startup for the ambient DAO version was taking too long, thus the DDE generated by double-click was timing out.  Fix was to put off this check until actually needed.  This bug was said to happen consistently only on NT4.  To test: double-click a CFW file on an NT4 system without CFW already running, and make sure it opens.  Also worth confirming:  plain ol' opening of forms (both secure and not) connected to databases, just to make sure all is as expected.