Dear All,
I wonder is anyone can help me. I want to find away of coding a
small program that will clean up and SDF file. When I say clean up I
mean remove entires that don't have a connection table or indeed
don't have the correct format and therefore not a valid MOL file. So
in short lets say that I have an SDF file that I have been told
contains 100 structures but inorder for these structures to be
enetered into a database they must have valid MOL file
representations. I know there are various commercial tool available
to do this but I want to have ago at writing my own personal program
that can do this. I have a little java experience but perhaps Perl
or Python scripting might produce the desired result. If anyone has
any suggestions on how I could do this would be fantastic. Im a
little unsure how its possible to validate a segment of a text file
(ie fractions of the SDF file) against a known format. The mains
issues would be that the lengths and formats of each MOL file entry
in the SDF file might not have the same information.
Anyway any tips would be great.
Thanks
Chris Thorley