User 169b52bbd8
19-03-2008 12:14:33
Dear authors of IJC.
I have been trying convert the lists of compounds in our chemical store from Excel spreadsheets to a database. This involves merging information from a number of sources and also dealing with 'compounds' that have no defined chemical structure (ion exchange resins, etc) but should be in the database.
I think I have been more or less successful, but there are a number of features that would have made the job easier. I thought I would offer them as suggestions:
Allow import of 'empty' smiles strings in cxsmiles
When importing a file, allow a merge using values in an existing field, where they exist, otherwise create a new row.
Allow merging of structures on file import.
Include the option to search for an 'empty' structure in the structure query box.
Search and replace options to operate on strings in the database (easier) or structures (harder). On OSX I can see an edit->replace option, but it is greyed out.
Name to structure converter.
All the best
David
I have been trying convert the lists of compounds in our chemical store from Excel spreadsheets to a database. This involves merging information from a number of sources and also dealing with 'compounds' that have no defined chemical structure (ion exchange resins, etc) but should be in the database.
I think I have been more or less successful, but there are a number of features that would have made the job easier. I thought I would offer them as suggestions:
Allow import of 'empty' smiles strings in cxsmiles
When importing a file, allow a merge using values in an existing field, where they exist, otherwise create a new row.
Allow merging of structures on file import.
Include the option to search for an 'empty' structure in the structure query box.
Search and replace options to operate on strings in the database (easier) or structures (harder). On OSX I can see an edit->replace option, but it is greyed out.
Name to structure converter.
All the best
David