User 870ab5b546
08-06-2006 13:25:41
Hello,
I am pleased that in Marvin 4.1, it will no longer be necessary to have two shortcut groups such as CO2H and HO2C, depending on whether the bond to the group is to the left or right side of the name. That is, the CO2H will automatically flip to HO2C if the bond comes to the right side of the name.
I already have a database full of structures that contain "backwards" shortcut groups such as HO2C. Will you supply us a script to convert the backwards names to forwards names? (Even if you continue to support them, the backwards groups will appear forwards (incorrectly) according to the new feature!)
What about the cases of CN vs. NC, NCO vs. OCN, etc.? In Marvin 4.0 and prior, both CN and NC are bound through C. In Marvin 4.1, will NC be defined as bound through N? If so, will you supply a script that will allow us to convert all of our structures that contain the old NC (meaning C-bound) to CN (so they continue to be C-bound)? The same for OCN, SCN, etc.?
-- Bob
I am pleased that in Marvin 4.1, it will no longer be necessary to have two shortcut groups such as CO2H and HO2C, depending on whether the bond to the group is to the left or right side of the name. That is, the CO2H will automatically flip to HO2C if the bond comes to the right side of the name.
I already have a database full of structures that contain "backwards" shortcut groups such as HO2C. Will you supply us a script to convert the backwards names to forwards names? (Even if you continue to support them, the backwards groups will appear forwards (incorrectly) according to the new feature!)
What about the cases of CN vs. NC, NCO vs. OCN, etc.? In Marvin 4.0 and prior, both CN and NC are bound through C. In Marvin 4.1, will NC be defined as bound through N? If so, will you supply a script that will allow us to convert all of our structures that contain the old NC (meaning C-bound) to CN (so they continue to be C-bound)? The same for OCN, SCN, etc.?
-- Bob